PC-Compounds ::= {
  {
    id {
      id cid 86173
    },
    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
      },
      element {
        cl,
        cl,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        15,
        27,
        9,
        10,
        9,
        12,
        19,
        22,
        7,
        11,
        20,
        21,
        20,
        21,
        11,
        13,
        12,
        14,
        28,
        29,
        30,
        31,
        32,
        15,
        16,
        33,
        34,
        35,
        17,
        18,
        36,
        19,
        37,
        19,
        38,
        39,
        40,
        23,
        24,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 4,
        bottom 11,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 12,
        bottom 14,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 34403, 10, -4 },
              { 86364, 10, -4 },
              { 61724, 10, -4 },
              { 48633, 10, -4 },
              { 51724, 10, -4 },
              { 34782, 10, -4 },
              { 25, 10, -1 },
              { 26691, 10, -4 },
              { 51724, 10, -4 },
              { 64814, 10, -4 },
              { 42213, 10, -4 },
              { 56724, 10, -4 },
              { 51724, 10, -4 },
              { 74324, 10, -4 },
              { 43063, 10, -4 },
              { 60384, 10, -4 },
              { 43063, 10, -4 },
              { 60384, 10, -4 },
              { 51724, 10, -4 },
              { 35827, 10, -4 },
              { 2, 10, 0 },
              { 60384, 10, -4 },
              { 69044, 10, -4 },
              { 60384, 10, -4 },
              { 77704, 10, -4 },
              { 69044, 10, -4 },
              { 77704, 10, -4 },
              { 69198, 10, -4 },
              { 37327, 10, -4 },
              { 45124, 10, -4 },
              { 60872, 10, -4 },
              { 52575, 10, -4 },
              { 7624, 10, -3 },
              { 80221, 10, -4 },
              { 72408, 10, -4 },
              { 65753, 10, -4 },
              { 37694, 10, -4 },
              { 65753, 10, -4 },
              { 41196, 10, -4 },
              { 13834, 10, -4 },
              { 69044, 10, -4 },
              { 55014, 10, -4 },
              { 83074, 10, -4 },
              { 69044, 10, -4 }
            },
            y {
              { 11193, 10, -4 },
              { -38807, 10, -4 },
              { 21193, 10, -4 },
              { 30704, 10, -4 },
              { -18807, 10, -4 },
              { 24794, 10, -4 },
              { 22715, 10, -4 },
              { 38807, 10, -4 },
              { 21193, 10, -4 },
              { 30704, 10, -4 },
              { 18103, 10, -4 },
              { 36582, 10, -4 },
              { 11193, 10, -4 },
              { 33794, 10, -4 },
              { 6193, 10, -4 },
              { 6193, 10, -4 },
              { -3807, 10, -4 },
              { -3807, 10, -4 },
              { -8807, 10, -4 },
              { 3474, 10, -3 },
              { 31375, 10, -4 },
              { -23807, 10, -4 },
              { -18807, 10, -4 },
              { -33807, 10, -4 },
              { -23807, 10, -4 },
              { -38807, 10, -4 },
              { -33807, 10, -4 },
              { 2632, 10, -3 },
              { 14286, 10, -4 },
              { 12629, 10, -4 },
              { 41189, 10, -4 },
              { 41189, 10, -4 },
              { 27897, 10, -4 },
              { 3571, 10, -3 },
              { 3969, 10, -3 },
              { 9293, 10, -4 },
              { -6907, 10, -4 },
              { -6907, 10, -4 },
              { 3784, 10, -3 },
              { 32024, 10, -4 },
              { -12607, 10, -4 },
              { -36907, 10, -4 },
              { -20707, 10, -4 },
              { -45007, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                8,
                8,
                9,
                10,
                13,
                13,
                15,
                16,
                17,
                18,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                7,
                20,
                21,
                20,
                21,
                11,
                14,
                15,
                16,
                17,
                18,
                19,
                19,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 495, 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 5
      },
      {
        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 0
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B30000600000000000000000000000001624000003060
0000000000000001D000001E02080000000C16E19826371E86081400A2022043240012080B30A5
801DC8000E0A889F2E2285BB1BA73820ACC0131EA80790E0AC0E20200001000100004040000200
020000000000000000'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-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-di
oxolan-2-yl]methyl]-1,2,4-triazole"
      },
      {
        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-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-di
oxolan-2-yl]methyl]-1,2,4-triazole"
      },
      {
        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-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-di
oxolan-2-yl]methyl]-1,2,4-triazole"
      },
      {
        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-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-di
oxolan-2-yl]methyl]-1,2,4-triazole"
      },
      {
        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-[[2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-
1,3-dioxolan-2-yl]methyl]-1,2,4-triazole"
      },
      {
        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 "1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-di
oxolan-2-yl]methyl]-1,2,4-triazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-
23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BQYJATMQXGBDHF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "405.0646968"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H17Cl2N3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "406.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl"
      },
      {
        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 { 584, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "405.0646968"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}