PC-Compounds ::= {
  {
    id {
      id cid 53257379
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        15,
        17,
        20,
        8,
        13,
        21,
        22,
        23,
        9,
        10,
        11,
        12,
        14,
        15,
        16,
        24,
        25,
        26,
        13,
        21,
        19,
        27,
        28,
        29,
        17,
        18,
        30,
        20,
        20,
        31,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        single,
        triple,
        triple,
        triple,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 10,
        below 11,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 3423, 10, -3 },
              { 69432, 10, -4 },
              { 25, 10, -1 },
              { 59641, 10, -4 },
              { 3732, 10, -3 },
              { 4732, 10, -3 },
              { 3732, 10, -3 },
              { 2781, 10, -3 },
              { 50411, 10, -4 },
              { 4232, 10, -3 },
              { 53198, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 4232, 10, -3 },
              { 3732, 10, -3 },
              { 59921, 10, -4 },
              { 3366, 10, -3 },
              { 50981, 10, -4 },
              { 25894, 10, -4 },
              { 21913, 10, -4 },
              { 29726, 10, -4 },
              { 48182, 10, -4 },
              { 56843, 10, -4 },
              { 58214, 10, -4 },
              { 5135, 10, -3 },
              { 5135, 10, -3 }
            },
            y {
              { -7694, 10, -4 },
              { -27694, 10, -4 },
              { -37694, 10, -4 },
              { 11816, 10, -4 },
              { 17997, 10, -4 },
              { 37694, 10, -4 },
              { 37694, 10, -4 },
              { 2306, 10, -4 },
              { 2306, 10, -4 },
              { -7694, 10, -4 },
              { -784, 10, -4 },
              { 11816, 10, -4 },
              { 17694, 10, -4 },
              { -5784, 10, -4 },
              { -12694, 10, -4 },
              { -12694, 10, -4 },
              { -22694, 10, -4 },
              { -22694, 10, -4 },
              { 27694, 10, -4 },
              { -27694, 10, -4 },
              { 14906, 10, -4 },
              { 32694, 10, -4 },
              { 32694, 10, -4 },
              { 5112, 10, -4 },
              { -27, 10, -2 },
              { -6681, 10, -4 },
              { -9429, 10, -4 },
              { -108, 10, -2 },
              { -214, 10, -3 },
              { -9594, 10, -4 },
              { -25794, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                10,
                10,
                15,
                16,
                17,
                18
              },
              aid2 {
                11,
                15,
                16,
                17,
                18,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.06.29"
        },
        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 { 726, 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 4
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07B20000600000000000000000000000001000000003000
00000000000000010000001E02000000000C468198203200800004009006204200002208002025
00088A40000A8808A62281321882300024C00108A80780C0E00E84000020008100040800004001
020008000000000000'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-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)-2-furyli
dene]propanedinitrile"
      },
      {
        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-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)-2-furany
lidene]propanedinitrile"
      },
      {
        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-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)furan-2-y
lidene]propanedinitrile"
      },
      {
        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-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)furan-2-y
lidene]propanedinitrile"
      },
      {
        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-[3-cyano-4,5-dimethyl-5-[2,3,4-tris(chloranyl)phenyl]fur
an-2-ylidene]propanedinitrile"
      },
      {
        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 "2-[3-cyano-4,5-dimethyl-5-(2,3,4-trichlorophenyl)-2-furyli
dene]malononitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H8Cl3N3O/c1-8-10(7-22)15(9(5-20)6-21)23-16(8,2
)11-3-4-12(17)14(19)13(11)18/h3-4H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OIYJHRIBRIFELV-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 { 36, 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 "362.973295"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H8Cl3N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "364.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C(=C(C=C2)Cl)Cl)Cl)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=C(C#N)C#N)OC1(C)C2=C(C(=C(C=C2)Cl)Cl)Cl)C#N"
      },
      {
        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 { 806, 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 "362.973295"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}