PC-Compounds ::= {
  {
    id {
      id cid 42628040
    },
    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
      },
      element {
        br,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        27,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        27,
        4,
        5,
        8,
        23,
        26,
        30,
        7,
        9,
        13,
        11,
        46,
        47,
        10,
        12,
        31,
        11,
        32,
        33,
        14,
        15,
        16,
        17,
        18,
        21,
        22,
        19,
        34,
        20,
        35,
        24,
        36,
        25,
        37,
        26,
        38,
        26,
        39,
        27,
        40,
        28,
        41,
        24,
        25,
        42,
        43,
        29,
        29,
        44,
        45,
        48,
        49,
        50
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 10,
        bottom 12,
        below 31,
        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,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 11021, 10, -3 },
              { 73564, 10, -4 },
              { 27431, 10, -4 },
              { 83564, 10, -4 },
              { 63564, 10, -4 },
              { 73564, 10, -4 },
              { 81654, 10, -4 },
              { 73564, 10, -4 },
              { 65474, 10, -4 },
              { 68564, 10, -4 },
              { 78564, 10, -4 },
              { 55963, 10, -4 },
              { 73564, 10, -4 },
              { 84442, 10, -4 },
              { 48532, 10, -4 },
              { 53884, 10, -4 },
              { 64904, 10, -4 },
              { 82224, 10, -4 },
              { 39021, 10, -4 },
              { 44374, 10, -4 },
              { 94387, 10, -4 },
              { 80374, 10, -4 },
              { 73564, 10, -4 },
              { 64904, 10, -4 },
              { 82224, 10, -4 },
              { 36942, 10, -4 },
              { 100265, 10, -4 },
              { 86252, 10, -4 },
              { 96197, 10, -4 },
              { 2, 10, 0 },
              { 64504, 10, -4 },
              { 69212, 10, -4 },
              { 62499, 10, -4 },
              { 49821, 10, -4 },
              { 58492, 10, -4 },
              { 59534, 10, -4 },
              { 87594, 10, -4 },
              { 34414, 10, -4 },
              { 43084, 10, -4 },
              { 96909, 10, -4 },
              { 74208, 10, -4 },
              { 59534, 10, -4 },
              { 87594, 10, -4 },
              { 8373, 10, -3 },
              { 99842, 10, -4 },
              { 78933, 10, -4 },
              { 68194, 10, -4 },
              { 24149, 10, -4 },
              { 15392, 10, -4 },
              { 15851, 10, -4 }
            },
            y {
              { 35676, 10, -4 },
              { -33802, 10, -4 },
              { -285, 10, -4 },
              { -33802, 10, -4 },
              { -33802, 10, -4 },
              { 6198, 10, -4 },
              { 12076, 10, -4 },
              { -43802, 10, -4 },
              { 12076, 10, -4 },
              { 21586, 10, -4 },
              { 21586, 10, -4 },
              { 8986, 10, -4 },
              { -3802, 10, -4 },
              { 29676, 10, -4 },
              { 15677, 10, -4 },
              { -796, 10, -4 },
              { -8802, 10, -4 },
              { -8802, 10, -4 },
              { 12587, 10, -4 },
              { -3886, 10, -4 },
              { 28631, 10, -4 },
              { 38812, 10, -4 },
              { -23802, 10, -4 },
              { -18802, 10, -4 },
              { -18802, 10, -4 },
              { 2805, 10, -4 },
              { 36721, 10, -4 },
              { 46902, 10, -4 },
              { 45857, 10, -4 },
              { 6406, 10, -4 },
              { 5952, 10, -4 },
              { 27752, 10, -4 },
              { 22875, 10, -4 },
              { 21741, 10, -4 },
              { -4945, 10, -4 },
              { -5702, 10, -4 },
              { -5702, 10, -4 },
              { 16735, 10, -4 },
              { -9951, 10, -4 },
              { 22967, 10, -4 },
              { 3946, 10, -3 },
              { -21902, 10, -4 },
              { -21902, 10, -4 },
              { 52566, 10, -4 },
              { 50873, 10, -4 },
              { -46902, 10, -4 },
              { -46902, 10, -4 },
              { 11014, 10, -4 },
              { 10555, 10, -4 },
              { 1799, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                12,
                12,
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                23,
                27,
                28
              },
              aid2 {
                12,
                15,
                16,
                17,
                18,
                21,
                22,
                19,
                20,
                24,
                25,
                26,
                26,
                27,
                28,
                24,
                25,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 71, 10, 1 }
      },
      {
        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 1
      },
      {
        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 '00000371E07B30004010000000000000000000000001000000003060
C0000000000000015000001E0458400001AC2CC1D80632C782000402A00324624070D20C102122
041888183E6CB80C26A2C4B19B84302864C811C8EA1790D0E30E20040010000000004008002000
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-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazo
l-2-yl]benzenesulfonamide"
      },
      {
        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-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazo
l-2-yl]benzenesulfonamide"
      },
      {
        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-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazo
l-2-yl]benzenesulfonamide"
      },
      {
        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-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazo
l-2-yl]benzenesulfonamide"
      },
      {
        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-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazo
l-2-yl]benzenesulfonamide"
      },
      {
        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-(3-bromophenyl)-5-(4-methoxyphenyl)-2-pyrazolin-1-yl]
benzenesulfonamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H20BrN3O3S/c1-29-19-9-5-15(6-10-19)22-14-21(16
-3-2-4-17(23)13-16)25-26(22)18-7-11-20(12-8-18)30(24,27)28/h2-13,22H,14H2,1H3,
(H2,24,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "AWJGPLZFNOIBNB-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 { 42, 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 "485.04088"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H20BrN3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "486.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=
C4)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC(=CC=
C4)Br"
      },
      {
        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 { 934, 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 "485.04088"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}