PC-Compounds ::= {
  {
    id {
      id cid 104981
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
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        10,
        11,
        12,
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        59,
        60,
        61,
        62,
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        65,
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        67
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      element {
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        i,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value -1
        },
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
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        11,
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        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
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        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
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        8,
        9,
        11,
        12,
        15,
        16,
        25,
        63,
        64,
        27,
        66,
        67,
        10,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        12,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        17,
        20,
        18,
        21,
        19,
        23,
        19,
        22,
        24,
        29,
        30,
        25,
        53,
        26,
        54,
        27,
        55,
        28,
        56,
        26,
        57,
        28,
        58,
        31,
        59,
        32,
        60,
        33,
        61,
        33,
        62,
        65
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
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          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 50806, 10, -4 },
              { 50806, 10, -4 },
              { 83984, 10, -4 },
              { 49343, 10, -4 },
              { 67202, 10, -4 },
              { 5381, 10, -4 },
              { 75324, 10, -4 },
              { 92644, 10, -4 },
              { 88984, 10, -4 },
              { 66663, 10, -4 },
              { 78984, 10, -4 },
              { 58003, 10, -4 },
              { 101304, 10, -4 },
              { 83984, 10, -4 },
              { 40682, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 40682, 10, -4 },
              { 32022, 10, -4 },
              { 40682, 10, -4 },
              { 58443, 10, -4 },
              { 40522, 10, -4 },
              { 23083, 10, -4 },
              { 23083, 10, -4 },
              { 58523, 10, -4 },
              { 49502, 10, -4 },
              { 14022, 10, -4 },
              { 14022, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 40682, 10, -4 },
              { 71338, 10, -4 },
              { 79309, 10, -4 },
              { 96629, 10, -4 },
              { 88659, 10, -4 },
              { 93733, 10, -4 },
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              { 70649, 10, -4 },
              { 62678, 10, -4 },
              { 84353, 10, -4 },
              { 75884, 10, -4 },
              { 73614, 10, -4 },
              { 54018, 10, -4 },
              { 61988, 10, -4 },
              { 98204, 10, -4 },
              { 106674, 10, -4 },
              { 104404, 10, -4 },
              { 78614, 10, -4 },
              { 80884, 10, -4 },
              { 89353, 10, -4 },
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              { 35117, 10, -4 },
              { 23155, 10, -4 },
              { 23155, 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 },
              { 40682, 10, -4 },
              { 0, 10, 0 },
              { 5405, 10, -4 }
            },
            y {
              { 25306, 10, -4 },
              { 0, 10, 0 },
              { 91812, 10, -4 },
              { 91812, 10, -4 },
              { 122263, 10, -4 },
              { 86571, 10, -4 },
              { 86812, 10, -4 },
              { 96812, 10, -4 },
              { 83152, 10, -4 },
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              { 91812, 10, -4 },
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              { 101812, 10, -4 },
              { 91812, 10, -4 },
              { 106812, 10, -4 },
              { 101812, 10, -4 },
              { 76812, 10, -4 },
              { 106881, 10, -4 },
              { 117227, 10, -4 },
              { 86466, 10, -4 },
              { 107159, 10, -4 },
              { 117297, 10, -4 },
              { 122505, 10, -4 },
              { 91604, 10, -4 },
              { 10202, 10, -3 },
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              { 71812, 10, -4 },
              { 61812, 10, -4 },
              { 61812, 10, -4 },
              { 56812, 10, -4 },
              { 82063, 10, -4 },
              { 82063, 10, -4 },
              { 101562, 10, -4 },
              { 101562, 10, -4 },
              { 79167, 10, -4 },
              { 87137, 10, -4 },
              { 96562, 10, -4 },
              { 96562, 10, -4 },
              { 103572, 10, -4 },
              { 105842, 10, -4 },
              { 97372, 10, -4 },
              { 82063, 10, -4 },
              { 82063, 10, -4 },
              { 86443, 10, -4 },
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              { 97182, 10, -4 },
              { 77592, 10, -4 },
              { 69122, 10, -4 },
              { 71392, 10, -4 },
              { 103719, 10, -4 },
              { 120265, 10, -4 },
              { 80266, 10, -4 },
              { 113358, 10, -4 },
              { 128705, 10, -4 },
              { 105141, 10, -4 },
              { 74912, 10, -4 },
              { 74912, 10, -4 },
              { 58712, 10, -4 },
              { 58712, 10, -4 },
              { 128463, 10, -4 },
              { 119143, 10, -4 },
              { 50612, 10, -4 },
              { 8965, 10, -3 },
              { 80371, 10, -4 }
            },
            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 {
                4,
                4,
                15,
                16,
                16,
                17,
                17,
                18,
                18,
                19,
                20,
                20,
                21,
                22,
                23,
                24,
                25,
                27,
                29,
                30,
                31,
                32
              },
              aid2 {
                15,
                16,
                17,
                18,
                21,
                19,
                23,
                19,
                22,
                24,
                29,
                30,
                25,
                26,
                27,
                28,
                26,
                28,
                31,
                32,
                33,
                33
              }
            }
          }
        }
      }
    },
    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 { 555, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 '00000371F07B80000003000000000000000000000000000000003C60
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 "3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-di
ethyl-methyl-ammonium;diiodide"
      },
      {
        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 "3-(3,8-diamino-6-phenyl-5-phenanthridin-5-iumyl)propyl-die
thyl-methylammonium;diiodide"
      },
      {
        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 "3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-die
thyl-methylazanium;diiodide"
      },
      {
        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 "3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-die
thyl-methylazanium;diiodide"
      },
      {
        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 "3-[3,8-bis(azanyl)-6-phenyl-phenanthridin-5-ium-5-yl]propy
l-diethyl-methyl-azanium;diiodide"
      },
      {
        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-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-di
ethyl-methyl-ammonium;diiodide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H33N4.2HI/c1-4-31(3,5-2)17-9-16-30-26-19-22(29
)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;/h6-8,10-15,18-1
9,29H,4-5,9,16-17,28H2,1-3H3;2*1H/q+1;;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XJMOSONTPMZWPB-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "668.08729"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H34I2N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "668.4"
      },
      {
        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+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C
4)N)N.[I-].[I-]"
      },
      {
        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+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C
4)N)N.[I-].[I-]"
      },
      {
        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 "668.08729"
      }
    },
    count {
      heavy-atom 33,
      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 3,
      tautomers -1
    }
  }
}