PC-Compounds ::= {
  {
    id {
      id cid 10188
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        27,
        27,
        28,
        28,
        28,
        16,
        25,
        43,
        25,
        44,
        26,
        45,
        26,
        46,
        13,
        14,
        18,
        15,
        16,
        17,
        19,
        20,
        21,
        17,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        22,
        36,
        23,
        37,
        24,
        38,
        24,
        39,
        40,
        27,
        41,
        28,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 1366, 10, -3 },
              { 59884, 10, -4 },
              { 56224, 10, -4 },
              { 69884, 10, -4 },
              { 92448, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 82205, 10, -4 },
              { 73545, 10, -4 },
              { 66757, 10, -4 },
              { 74847, 10, -4 },
              { 69847, 10, -4 },
              { 74847, 10, -4 },
              { 82938, 10, -4 },
              { 79847, 10, -4 },
              { 57247, 10, -4 },
              { 6397, 10, -3 },
              { 66187, 10, -4 },
              { 83508, 10, -4 },
              { 66187, 10, -4 },
              { 83508, 10, -4 },
              { 74847, 10, -4 },
              { 1732, 10, -3 },
              { 73545, 10, -4 },
              { 866, 10, -3 },
              { 64884, 10, -4 },
              { 83492, 10, -4 },
              { 55331, 10, -4 },
              { 5135, 10, -3 },
              { 59163, 10, -4 },
              { 68986, 10, -4 },
              { 60325, 10, -4 },
              { 58954, 10, -4 },
              { 60818, 10, -4 },
              { 88877, 10, -4 },
              { 60818, 10, -4 },
              { 88877, 10, -4 },
              { 74847, 10, -4 },
              { 1732, 10, -3 },
              { 68175, 10, -4 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 87574, 10, -4 },
              { 78914, 10, -4 }
            },
            y {
              { 59668, 10, -4 },
              { 46008, 10, -4 },
              { 42347, 10, -4 },
              { 1732, 10, -3 },
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 85748, 10, -4 },
              { 51008, 10, -4 },
              { 66008, 10, -4 },
              { 866, 10, -3 },
              { 2366, 10, -3 },
              { 88838, 10, -4 },
              { 8296, 10, -3 },
              { 98349, 10, -4 },
              { 7296, 10, -3 },
              { 88838, 10, -4 },
              { 98349, 10, -4 },
              { 85748, 10, -4 },
              { 106439, 10, -4 },
              { 6796, 10, -3 },
              { 6796, 10, -3 },
              { 5796, 10, -3 },
              { 5796, 10, -3 },
              { 5296, 10, -3 },
              { 56008, 10, -4 },
              { 1366, 10, -3 },
              { 51008, 10, -4 },
              { 866, 10, -3 },
              { 103365, 10, -4 },
              { 91644, 10, -4 },
              { 83832, 10, -4 },
              { 79851, 10, -4 },
              { 110083, 10, -4 },
              { 111455, 10, -4 },
              { 102795, 10, -4 },
              { 7106, 10, -3 },
              { 7106, 10, -3 },
              { 5486, 10, -3 },
              { 5486, 10, -3 },
              { 4676, 10, -3 },
              { 49807, 10, -4 },
              { 1676, 10, -3 },
              { 54108, 10, -4 },
              { 69108, 10, -4 },
              { 1176, 10, -3 },
              { 2676, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                14,
                15,
                15,
                16,
                20,
                21,
                22,
                23
              },
              aid2 {
                13,
                14,
                16,
                17,
                20,
                21,
                17,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 323, 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 4
      },
      {
        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 1
      },
      {
        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 '00000371E07338000700000000000000000000000001000000003000
00000000000000010000001E0208080000080AB1908732C8820002008800255250008204002102
001A88000865C8083022C09191842008608400C8C9471000000000000000000000000000000000
000000000000000000'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 "1,5-dimethyl-2-phenyl-pyrazol-3-one;2,2,2-trichloroethane-
1,1-diol"
      },
      {
        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 "1,5-dimethyl-2-phenyl-3-pyrazolone;2,2,2-trichloroethane-1
,1-diol"
      },
      {
        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 "1,5-dimethyl-2-phenylpyrazol-3-one;2,2,2-trichloroethane-1
,1-diol"
      },
      {
        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 "1,5-dimethyl-2-phenylpyrazol-3-one;2,2,2-trichloroethane-1
,1-diol"
      },
      {
        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 "1,5-dimethyl-2-phenyl-pyrazol-3-one;2,2,2-tris(chloranyl)e
thane-1,1-diol"
      },
      {
        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 "antipyrine;2,2,2-trichloroethane-1,1-diol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-
4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ATKXDQOHNICLQW-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 "517.931738"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H18Cl6N2O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "519.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)
Cl)(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 "CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)
Cl)(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 { 105, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "515.934688"
      }
    },
    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 3,
      tautomers -1
    }
  }
}