PC-Compounds ::= {
  {
    id {
      id cid 70574736
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        21,
        44,
        26,
        52,
        4,
        5,
        9,
        6,
        7,
        8,
        7,
        10,
        29,
        11,
        12,
        13,
        14,
        15,
        16,
        19,
        30,
        20,
        31,
        17,
        32,
        18,
        33,
        23,
        34,
        24,
        35,
        21,
        36,
        21,
        37,
        22,
        38,
        22,
        39,
        40,
        25,
        41,
        25,
        42,
        43,
        27,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 32867, 10, -4 },
              { 118075, 10, -4 },
              { 32867, 10, -4 },
              { 24777, 10, -4 },
              { 40957, 10, -4 },
              { 27867, 10, -4 },
              { 37867, 10, -4 },
              { 50468, 10, -4 },
              { 32867, 10, -4 },
              { 21989, 10, -4 },
              { 57899, 10, -4 },
              { 52547, 10, -4 },
              { 24207, 10, -4 },
              { 41527, 10, -4 },
              { 12044, 10, -4 },
              { 26056, 10, -4 },
              { 24207, 10, -4 },
              { 41527, 10, -4 },
              { 6741, 10, -3 },
              { 62057, 10, -4 },
              { 32867, 10, -4 },
              { 69489, 10, -4 },
              { 6166, 10, -4 },
              { 20179, 10, -4 },
              { 10233, 10, -4 },
              { 109415, 10, -4 },
              { 100755, 10, -4 },
              { 109415, 10, -4 },
              { 41511, 10, -4 },
              { 5661, 10, -3 },
              { 47939, 10, -4 },
              { 18837, 10, -4 },
              { 46897, 10, -4 },
              { 9522, 10, -4 },
              { 32222, 10, -4 },
              { 18837, 10, -4 },
              { 46897, 10, -4 },
              { 72017, 10, -4 },
              { 63346, 10, -4 },
              { 75385, 10, -4 },
              { 0, 10, 0 },
              { 227, 10, -2 },
              { 6589, 10, -4 },
              { 27498, 10, -4 },
              { 109415, 10, -4 },
              { 103855, 10, -4 },
              { 95385, 10, -4 },
              { 97655, 10, -4 },
              { 103215, 10, -4 },
              { 109415, 10, -4 },
              { 115615, 10, -4 },
              { 123445, 10, -4 }
            },
            y {
              { 31, 10, -2 },
              { 52649, 10, -4 },
              { 431, 10, -2 },
              { 48978, 10, -4 },
              { 48978, 10, -4 },
              { 58488, 10, -4 },
              { 58488, 10, -4 },
              { 45888, 10, -4 },
              { 331, 10, -2 },
              { 66579, 10, -4 },
              { 52579, 10, -4 },
              { 36106, 10, -4 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 65533, 10, -4 },
              { 75714, 10, -4 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 49489, 10, -4 },
              { 33016, 10, -4 },
              { 131, 10, -2 },
              { 39707, 10, -4 },
              { 73624, 10, -4 },
              { 83804, 10, -4 },
              { 82759, 10, -4 },
              { 47649, 10, -4 },
              { 52649, 10, -4 },
              { 37649, 10, -4 },
              { 63504, 10, -4 },
              { 58644, 10, -4 },
              { 31958, 10, -4 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 59869, 10, -4 },
              { 76362, 10, -4 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 53637, 10, -4 },
              { 26952, 10, -4 },
              { 37791, 10, -4 },
              { 72975, 10, -4 },
              { 89468, 10, -4 },
              { 87775, 10, -4 },
              { 0, 10, 0 },
              { 53849, 10, -4 },
              { 58019, 10, -4 },
              { 55749, 10, -4 },
              { 4728, 10, -3 },
              { 37649, 10, -4 },
              { 31449, 10, -4 },
              { 37649, 10, -4 },
              { 49549, 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
              },
              aid1 {
                3,
                3,
                4,
                5,
                6,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                23,
                24
              },
              aid2 {
                4,
                5,
                6,
                7,
                7,
                11,
                12,
                13,
                14,
                15,
                16,
                19,
                20,
                17,
                18,
                23,
                24,
                21,
                21,
                22,
                22,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 392, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07B30000000000000000000000000000001600000003060
C000000000000001D400001E00080800000C1CA19E0232C692080200A203246244009204202122
00189820366C980836E2C2D1D384F40864C811C8D807B0C0C00E00400000000000000080000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3,5-diphenyl-1-pyrazolyl)phenol;2-propanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(3,5-diphenylpyrazol-1-yl)phenol;propan-2-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H16N2O.C3H8O/c24-19-13-11-18(12-14-19)23-21(17
-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16;1-3(2)4/h1-15,24H;3-4H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VUIQPDMICLMIMJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.183778013"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H24N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)O.C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)O)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)O.C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)O)C4=CC=CC=C4"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 583, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "372.183778013"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}