PC-Compounds ::= {
  {
    id {
      id cid 2857552
    },
    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
      },
      element {
        s,
        f,
        f,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29
      },
      aid2 {
        4,
        5,
        18,
        29,
        29,
        29,
        7,
        8,
        12,
        10,
        9,
        11,
        30,
        10,
        31,
        32,
        13,
        14,
        15,
        16,
        17,
        21,
        22,
        23,
        33,
        24,
        34,
        19,
        35,
        20,
        36,
        19,
        20,
        37,
        38,
        26,
        39,
        27,
        40,
        25,
        41,
        25,
        42,
        43,
        28,
        44,
        28,
        45,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 11,
        below 30,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 56622, 10, -4 },
              { 65282, 10, -4 },
              { 47962, 10, -4 },
              { 66622, 10, -4 },
              { 46622, 10, -4 },
              { 56622, 10, -4 },
              { 64712, 10, -4 },
              { 48532, 10, -4 },
              { 51622, 10, -4 },
              { 61622, 10, -4 },
              { 39021, 10, -4 },
              { 56622, 10, -4 },
              { 675, 10, -2 },
              { 3159, 10, -3 },
              { 36942, 10, -4 },
              { 47962, 10, -4 },
              { 65282, 10, -4 },
              { 56622, 10, -4 },
              { 47962, 10, -4 },
              { 65282, 10, -4 },
              { 63432, 10, -4 },
              { 77445, 10, -4 },
              { 22079, 10, -4 },
              { 27431, 10, -4 },
              { 2, 10, 0 },
              { 6931, 10, -3 },
              { 83323, 10, -4 },
              { 79255, 10, -4 },
              { 56622, 10, -4 },
              { 44148, 10, -4 },
              { 5227, 10, -3 },
              { 45557, 10, -4 },
              { 32879, 10, -4 },
              { 4155, 10, -3 },
              { 42592, 10, -4 },
              { 70652, 10, -4 },
              { 42592, 10, -4 },
              { 70652, 10, -4 },
              { 57266, 10, -4 },
              { 79967, 10, -4 },
              { 17472, 10, -4 },
              { 26142, 10, -4 },
              { 14103, 10, -4 },
              { 66788, 10, -4 },
              { 89489, 10, -4 },
              { 829, 10, -2 },
              { 56622, 10, -4 }
            },
            y {
              { -32852, 10, -4 },
              { -47852, 10, -4 },
              { -47852, 10, -4 },
              { -32852, 10, -4 },
              { -32852, 10, -4 },
              { 7148, 10, -4 },
              { 13026, 10, -4 },
              { 13026, 10, -4 },
              { 22536, 10, -4 },
              { 22536, 10, -4 },
              { 9936, 10, -4 },
              { -2852, 10, -4 },
              { 30626, 10, -4 },
              { 16627, 10, -4 },
              { 154, 10, -4 },
              { -7852, 10, -4 },
              { -7852, 10, -4 },
              { -22852, 10, -4 },
              { -17852, 10, -4 },
              { -17852, 10, -4 },
              { 39762, 10, -4 },
              { 29581, 10, -4 },
              { 13537, 10, -4 },
              { -2936, 10, -4 },
              { 3755, 10, -4 },
              { 47852, 10, -4 },
              { 37671, 10, -4 },
              { 46807, 10, -4 },
              { -42852, 10, -4 },
              { 1741, 10, -3 },
              { 28702, 10, -4 },
              { 23825, 10, -4 },
              { 22691, 10, -4 },
              { -3995, 10, -4 },
              { -4752, 10, -4 },
              { -4752, 10, -4 },
              { -20952, 10, -4 },
              { -20952, 10, -4 },
              { 4041, 10, -3 },
              { 23917, 10, -4 },
              { 17685, 10, -4 },
              { -9001, 10, -4 },
              { 1839, 10, -4 },
              { 53516, 10, -4 },
              { 37023, 10, -4 },
              { 51823, 10, -4 },
              { -49052, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                11,
                11,
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                18,
                21,
                22,
                23,
                24,
                26,
                27
              },
              aid2 {
                11,
                14,
                15,
                16,
                17,
                21,
                22,
                23,
                24,
                19,
                20,
                19,
                20,
                26,
                27,
                25,
                25,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 671, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        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 5
      },
      {
        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 '00000371E07B31804000000000000000000000000001000000003060
C0000000000000015000001D04080000000C28C15814B0C18200000AA00324624070D20400210A
101888183864980820A2E09191842008608800C8C8071080C00E00040000000000000008000000
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 "2-[4-(difluoromethylsulfonyl)phenyl]-3,5-diphenyl-3,4-dihy
dropyrazole"
      },
      {
        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 "2-[4-(difluoromethylsulfonyl)phenyl]-3,5-diphenyl-3,4-dihy
dropyrazole"
      },
      {
        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 "2-[4-(difluoromethylsulfonyl)phenyl]-3,5-diphenyl-3,4-dihy
dropyrazole"
      },
      {
        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 "2-[4-(difluoromethylsulfonyl)phenyl]-3,5-diphenyl-3,4-dihy
dropyrazole"
      },
      {
        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 "2-[4-[bis(fluoranyl)methylsulfonyl]phenyl]-3,5-diphenyl-3,
4-dihydropyrazole"
      },
      {
        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 "1-[4-(difluoromethylsulfonyl)phenyl]-3,5-diphenyl-2-pyrazo
line"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H18F2N2O2S/c23-22(24)29(27,28)19-13-11-18(12-1
4-19)26-21(17-9-5-2-6-10-17)15-20(25-26)16-7-3-1-4-8-16/h1-14,21-22H,15H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MJBYALKKCPKCQQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "412.10570532"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H18F2N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "412.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)C(F)F)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 "C1C(N(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)C(F)F)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 { 581, 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 "412.10570532"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}