PC-Compounds ::= {
  {
    id {
      id cid 61336
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        22,
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        30,
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        32,
        33,
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        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        7,
        9,
        36,
        7,
        10,
        37,
        4,
        16,
        20,
        6,
        24,
        30,
        11,
        12,
        9,
        10,
        13,
        14,
        15,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        17,
        18,
        44,
        19,
        45,
        18,
        19,
        46,
        47,
        48,
        21,
        23,
        22,
        25,
        24,
        27,
        26,
        49,
        26,
        28,
        50,
        51,
        29,
        52,
        29,
        53,
        54,
        31,
        32,
        33,
        55,
        34,
        56,
        35,
        57,
        35,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { 5686, 10, -3 },
              { 7418, 10, -3 },
              { 56268, 10, -4 },
              { 47453, 10, -4 },
              { 46174, 10, -4 },
              { 5467, 10, -3 },
              { 6552, 10, -3 },
              { 6552, 10, -3 },
              { 5686, 10, -3 },
              { 7418, 10, -3 },
              { 7052, 10, -3 },
              { 6052, 10, -3 },
              { 6536, 10, -3 },
              { 48265, 10, -4 },
              { 8328, 10, -3 },
              { 56588, 10, -4 },
              { 7434, 10, -3 },
              { 48131, 10, -4 },
              { 83361, 10, -4 },
              { 47133, 10, -4 },
              { 38317, 10, -4 },
              { 37998, 10, -4 },
              { 55629, 10, -4 },
              { 46494, 10, -4 },
              { 29553, 10, -4 },
              { 55309, 10, -4 },
              { 28892, 10, -4 },
              { 20333, 10, -4 },
              { 2, 10, 0 },
              { 5435, 10, -3 },
              { 45534, 10, -4 },
              { 62846, 10, -4 },
              { 45214, 10, -4 },
              { 62526, 10, -4 },
              { 5371, 10, -3 },
              { 5149, 10, -3 },
              { 7955, 10, -3 },
              { 75889, 10, -4 },
              { 7362, 10, -3 },
              { 65151, 10, -4 },
              { 65889, 10, -4 },
              { 5742, 10, -3 },
              { 55151, 10, -4 },
              { 42919, 10, -4 },
              { 88614, 10, -4 },
              { 74316, 10, -4 },
              { 42702, 10, -4 },
              { 88742, 10, -4 },
              { 61095, 10, -4 },
              { 29823, 10, -4 },
              { 60577, 10, -4 },
              { 28765, 10, -4 },
              { 15078, 10, -4 },
              { 14546, 10, -4 },
              { 40267, 10, -4 },
              { 68312, 10, -4 },
              { 39749, 10, -4 },
              { 67794, 10, -4 },
              { 53512, 10, -4 }
            },
            y {
              { 53168, 10, -4 },
              { 53168, 10, -4 },
              { 13131, 10, -4 },
              { 841, 10, -3 },
              { -31569, 10, -4 },
              { -36844, 10, -4 },
              { 58168, 10, -4 },
              { 38168, 10, -4 },
              { 43168, 10, -4 },
              { 43168, 10, -4 },
              { 66828, 10, -4 },
              { 66828, 10, -4 },
              { 27753, 10, -4 },
              { 3822, 10, -3 },
              { 381, 10, -2 },
              { 23126, 10, -4 },
              { 22476, 10, -4 },
              { 28304, 10, -4 },
              { 27684, 10, -4 },
              { -1585, 10, -4 },
              { -6305, 10, -4 },
              { -163, 10, -2 },
              { -6859, 10, -4 },
              { -21574, 10, -4 },
              { -676, 10, -4 },
              { -16854, 10, -4 },
              { -21358, 10, -4 },
              { -5522, 10, -4 },
              { -15933, 10, -4 },
              { -46839, 10, -4 },
              { -51559, 10, -4 },
              { -52113, 10, -4 },
              { -61554, 10, -4 },
              { -62108, 10, -4 },
              { -66828, 10, -4 },
              { 56268, 10, -4 },
              { 56268, 10, -4 },
              { 63728, 10, -4 },
              { 72198, 10, -4 },
              { 69928, 10, -4 },
              { 69928, 10, -4 },
              { 72198, 10, -4 },
              { 63728, 10, -4 },
              { 4136, 10, -3 },
              { 41262, 10, -4 },
              { 16276, 10, -4 },
              { 25311, 10, -4 },
              { 24604, 10, -4 },
              { -3932, 10, -4 },
              { 5519, 10, -4 },
              { -20124, 10, -4 },
              { -27557, 10, -4 },
              { -2231, 10, -4 },
              { -1888, 10, -3 },
              { -48289, 10, -4 },
              { -49186, 10, -4 },
              { -64481, 10, -4 },
              { -65378, 10, -4 },
              { -73025, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                8,
                9,
                10,
                13,
                13,
                14,
                15,
                16,
                17,
                20,
                20,
                21,
                21,
                22,
                22,
                23,
                24,
                25,
                27,
                28,
                30,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                9,
                10,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                18,
                19,
                21,
                23,
                22,
                25,
                24,
                27,
                26,
                26,
                28,
                29,
                29,
                31,
                32,
                33,
                34,
                35,
                35
              }
            }
          }
        }
      }
    },
    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 { 773, 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 6
      },
      {
        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 4
      },
      {
        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 '00000371E07B80000000000000000000000000000000000000003C60
C1830000000000F15400001C00180000000C0881180033C0C2C000008202244240008200002102
00088800006488882022C0D1D1842008689002C8C8271080800E80008040001200000001008000
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 "(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenylazo-1-na
phthyl)diazene"
      },
      {
        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 "(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenyl
-1-naphthalenyl)diazene"
      },
      {
        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 "(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenyl
naphthalen-1-yl)diazene"
      },
      {
        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 "(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenyl
naphthalen-1-yl)diazene"
      },
      {
        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 "(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenyl
naphthalen-1-yl)diazene"
      },
      {
        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 "(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenylazo-1-na
phthyl)diazene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-
29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-
18,30-31H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YCUVUDODLRLVIC-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 84, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "456.20624479"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C29H24N6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "456.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6
)C=CC=C3N1)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6
)C=CC=C3N1)C"
      },
      {
        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 { 735, 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 "456.20624479"
      }
    },
    count {
      heavy-atom 35,
      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 1,
      tautomers -1
    }
  }
}