PC-Compounds ::= {
  {
    id {
      id cid 14710
    },
    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
      },
      element {
        br,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        5,
        6,
        10,
        16,
        41,
        42,
        17,
        43,
        44,
        7,
        11,
        8,
        12,
        9,
        13,
        9,
        14,
        15,
        18,
        26,
        27,
        21,
        22,
        16,
        28,
        17,
        29,
        19,
        30,
        20,
        31,
        19,
        20,
        32,
        33,
        34,
        35,
        36,
        23,
        37,
        24,
        38,
        25,
        39,
        25,
        40,
        45
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 92868, 10, -4 },
              { 49343, 10, -4 },
              { 67202, 10, -4 },
              { 5381, 10, -4 },
              { 40682, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 40682, 10, -4 },
              { 32022, 10, -4 },
              { 58003, 10, -4 },
              { 40682, 10, -4 },
              { 58443, 10, -4 },
              { 23083, 10, -4 },
              { 40522, 10, -4 },
              { 23083, 10, -4 },
              { 58523, 10, -4 },
              { 14022, 10, -4 },
              { 66663, 10, -4 },
              { 49502, 10, -4 },
              { 14022, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 40682, 10, -4 },
              { 54018, 10, -4 },
              { 61988, 10, -4 },
              { 63776, 10, -4 },
              { 23154, 10, -4 },
              { 35117, 10, -4 },
              { 23154, 10, -4 },
              { 69763, 10, -4 },
              { 72033, 10, -4 },
              { 63563, 10, -4 },
              { 49478, 10, -4 },
              { 8665, 10, -4 },
              { 54712, 10, -4 },
              { 26653, 10, -4 },
              { 54712, 10, -4 },
              { 26653, 10, -4 },
              { 67226, 10, -4 },
              { 7256, 10, -3 },
              { 0, 10, 0 },
              { 5405, 10, -4 },
              { 40682, 10, -4 }
            },
            y {
              { 36508, 10, -4 },
              { 412, 10, -2 },
              { 71651, 10, -4 },
              { 35958, 10, -4 },
              { 362, 10, -2 },
              { 512, 10, -2 },
              { 412, 10, -2 },
              { 562, 10, -2 },
              { 512, 10, -2 },
              { 362, 10, -2 },
              { 262, 10, -2 },
              { 56268, 10, -4 },
              { 35853, 10, -4 },
              { 66615, 10, -4 },
              { 56547, 10, -4 },
              { 66684, 10, -4 },
              { 40992, 10, -4 },
              { 412, 10, -2 },
              { 71893, 10, -4 },
              { 51408, 10, -4 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 3145, 10, -3 },
              { 3145, 10, -3 },
              { 53107, 10, -4 },
              { 29654, 10, -4 },
              { 69653, 10, -4 },
              { 62746, 10, -4 },
              { 35831, 10, -4 },
              { 443, 10, -2 },
              { 46569, 10, -4 },
              { 78093, 10, -4 },
              { 54529, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 77851, 10, -4 },
              { 6853, 10, -3 },
              { 39038, 10, -4 },
              { 29758, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                21,
                22,
                23,
                24
              },
              aid2 {
                5,
                6,
                7,
                8,
                12,
                9,
                13,
                9,
                14,
                15,
                21,
                22,
                16,
                17,
                19,
                20,
                19,
                20,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 419, 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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371E07B00000010000000000000000000000000000000003C60
C1000000000000B1FC00001C00100000000C08C11E0432C0F34C1000A003246244008280202102
2008D8203864980820E2C0D1D1842408609000C8C8071080C00E88000040041200001000008008
240000000000000000'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 "5-ethyl-6-phenyl-phenanthridin-5-ium-3,8-diamine;bromide"
      },
      {
        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 "5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;bromide"
      },
      {
        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 "5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;bromide"
      },
      {
        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 "5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;bromide"
      },
      {
        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 "5-ethyl-6-phenyl-phenanthridin-5-ium-3,8-diamine;bromide"
      },
      {
        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 "(3-amino-5-ethyl-6-phenyl-phenanthridin-5-ium-8-yl)amine;b
romide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10
-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZMMJGEGLRURXTF-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 "393.08406"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H20BrN3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "394.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-]"
      },
      {
        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 { 559, 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 "393.08406"
      }
    },
    count {
      heavy-atom 25,
      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 -1
    }
  }
}