PC-Compounds ::= {
  {
    id {
      id cid 392758
    },
    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,
        58,
        59,
        60,
        61,
        62
      },
      element {
        s,
        f,
        f,
        f,
        o,
        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,
        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 6,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        35,
        36,
        36,
        36,
        37,
        37,
        37
      },
      aid2 {
        6,
        7,
        8,
        38,
        38,
        38,
        38,
        23,
        55,
        10,
        12,
        13,
        16,
        20,
        32,
        36,
        37,
        14,
        17,
        15,
        18,
        15,
        21,
        19,
        17,
        22,
        39,
        24,
        40,
        23,
        41,
        42,
        43,
        44,
        25,
        45,
        26,
        27,
        24,
        46,
        28,
        29,
        30,
        47,
        31,
        48,
        33,
        49,
        34,
        50,
        35,
        51,
        35,
        52,
        33,
        34,
        53,
        54,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 12,
        lbottom 15,
        right 21,
        rtop 25,
        rbottom 45,
        parity any,
        type planar
      }
    },
    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,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 104441, 10, -4 },
              { 121762, 10, -4 },
              { 118101, 10, -4 },
              { 108101, 10, -4 },
              { 6069, 10, -4 },
              { 95781, 10, -4 },
              { 99441, 10, -4 },
              { 109441, 10, -4 },
              { 34787, 10, -4 },
              { 37883, 10, -4 },
              { 29395, 10, -4 },
              { 42877, 10, -4 },
              { 26697, 10, -4 },
              { 39787, 10, -4 },
              { 29787, 10, -4 },
              { 47824, 10, -4 },
              { 50904, 10, -4 },
              { 16543, 10, -4 },
              { 22937, 10, -4 },
              { 32019, 10, -4 },
              { 45665, 10, -4 },
              { 53702, 10, -4 },
              { 12732, 10, -4 },
              { 9513, 10, -4 },
              { 41597, 10, -4 },
              { 49634, 10, -4 },
              { 63647, 10, -4 },
              { 47475, 10, -4 },
              { 31652, 10, -4 },
              { 55512, 10, -4 },
              { 69525, 10, -4 },
              { 33463, 10, -4 },
              { 43408, 10, -4 },
              { 27585, 10, -4 },
              { 65458, 10, -4 },
              { 35273, 10, -4 },
              { 1945, 10, -3 },
              { 113101, 10, -4 },
              { 56804, 10, -4 },
              { 14695, 10, -4 },
              { 24921, 10, -4 },
              { 26997, 10, -4 },
              { 28384, 10, -4 },
              { 37042, 10, -4 },
              { 51831, 10, -4 },
              { 3454, 10, -4 },
              { 43468, 10, -4 },
              { 66169, 10, -4 },
              { 53641, 10, -4 },
              { 28008, 10, -4 },
              { 52991, 10, -4 },
              { 75691, 10, -4 },
              { 47052, 10, -4 },
              { 21419, 10, -4 },
              { 0, 10, 0 },
              { 69102, 10, -4 },
              { 40289, 10, -4 },
              { 38917, 10, -4 },
              { 30257, 10, -4 },
              { 20098, 10, -4 },
              { 13284, 10, -4 },
              { 18802, 10, -4 }
            },
            y {
              { 54272, 10, -4 },
              { 64272, 10, -4 },
              { 50612, 10, -4 },
              { 67932, 10, -4 },
              { 69023, 10, -4 },
              { 49272, 10, -4 },
              { 62932, 10, -4 },
              { 45612, 10, -4 },
              { 40417, 10, -4 },
              { 30971, 10, -4 },
              { 100438, 10, -4 },
              { 46295, 10, -4 },
              { 46295, 10, -4 },
              { 55806, 10, -4 },
              { 55806, 10, -4 },
              { 3098, 10, -3 },
              { 40431, 10, -4 },
              { 43973, 10, -4 },
              { 63653, 10, -4 },
              { 22871, 10, -4 },
              { 63896, 10, -4 },
              { 2289, 10, -3 },
              { 61566, 10, -4 },
              { 5166, 10, -3 },
              { 73032, 10, -4 },
              { 13754, 10, -4 },
              { 23935, 10, -4 },
              { 81122, 10, -4 },
              { 74077, 10, -4 },
              { 5664, 10, -4 },
              { 15845, 10, -4 },
              { 91302, 10, -4 },
              { 90257, 10, -4 },
              { 83212, 10, -4 },
              { 6709, 10, -4 },
              { 108528, 10, -4 },
              { 101483, 10, -4 },
              { 59272, 10, -4 },
              { 42337, 10, -4 },
              { 38054, 10, -4 },
              { 69527, 10, -4 },
              { 26506, 10, -4 },
              { 17849, 10, -4 },
              { 19235, 10, -4 },
              { 63248, 10, -4 },
              { 50347, 10, -4 },
              { 13106, 10, -4 },
              { 29599, 10, -4 },
              { 80474, 10, -4 },
              { 69061, 10, -4 },
              { 0, 10, 0 },
              { 16493, 10, -4 },
              { 95273, 10, -4 },
              { 8386, 10, -3 },
              { 67758, 10, -4 },
              { 1693, 10, -4 },
              { 104884, 10, -4 },
              { 113544, 10, -4 },
              { 112172, 10, -4 },
              { 107649, 10, -4 },
              { 102131, 10, -4 },
              { 95317, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                9,
                10,
                12,
                12,
                13,
                13,
                14,
                14,
                15,
                16,
                18,
                19,
                22,
                22,
                23,
                25,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                32
              },
              aid2 {
                10,
                12,
                13,
                16,
                14,
                17,
                15,
                18,
                15,
                21,
                19,
                17,
                24,
                23,
                26,
                27,
                24,
                28,
                29,
                30,
                31,
                33,
                34,
                35,
                35,
                33,
                34
              }
            }
          }
        }
      }
    },
    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 { 764, 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 8
      },
      {
        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 3
      },
      {
        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 '00000371E07B3980400000000000000000000000000162C000003060
C000000016005801D400001F04080800000C0C819E1432C693080202A2032462447092042021A2
0018D8203E6C980826E2C2D1D384F40864C811C8D807B0D0F30E08400100000200001080020000
040000000000000000'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 "4-[[4-(dimethylamino)phenyl]methylene]-1-methyl-2-phenyl-p
yrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate"
      },
      {
        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 "4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenyl
-6-pyrazolo[1,5-a]indol-1-iumol;trifluoromethanesulfonate"
      },
      {
        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 "4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenyl
pyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate"
      },
      {
        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 "4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenyl
pyrazolo[1,5-a]indol-1-ium-6-ol;trifluoromethanesulfonate"
      },
      {
        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 "4-[[4-(dimethylamino)phenyl]methylidene]-1-methyl-2-phenyl
-pyrazolo[1,5-a]indol-1-ium-6-ol;tris(fluoranyl)methanesulfonate"
      },
      {
        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 "4-[4-(dimethylamino)benzylidene]-1-methyl-2-phenyl-pyrazol
[1,5-a]indol-1-ium-6-ol;triflate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C26H23N3O.CHF3O3S/c1-27(2)20-11-9-18(10-12-20)15-
22-23-16-21(30)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19;2-1(3,4)8(5,
6)7/h4-17H,1-3H3;(H,5,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FCWQEEIPUGZKHR-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 "543.14396192"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H24F3N3O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "543.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1=C(C=C2N1C3=C(C2=CC4=CC=C(C=C4)N(C)C)C=C(C=C3)O)C5=C
C=CC=C5.C(F)(F)(F)S(=O)(=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1=C(C=C2N1C3=C(C2=CC4=CC=C(C=C4)N(C)C)C=C(C=C3)O)C5=C
C=CC=C5.C(F)(F)(F)S(=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 "2021.10.14"
        },
        value fval { 979, 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 "543.14396192"
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}