PC-Compounds ::= {
  {
    id {
      id cid 2858406
    },
    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
      },
      element {
        br,
        cl,
        s,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        26,
        17,
        8,
        11,
        6,
        8,
        9,
        7,
        8,
        11,
        9,
        10,
        18,
        12,
        13,
        16,
        14,
        19,
        15,
        20,
        17,
        24,
        17,
        25,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 38443, 10, -4 },
              { 0, 10, 0 },
              { 64851, 10, -4 },
              { 55388, 10, -4 },
              { 45878, 10, -4 },
              { 64851, 10, -4 },
              { 4, 10, 0 },
              { 55388, 10, -4 },
              { 45878, 10, -4 },
              { 3, 10, 0 },
              { 70687, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 80687, 10, -4 },
              { 1, 10, 0 },
              { 43962, 10, -4 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 80687, 10, -4 },
              { 86887, 10, -4 },
              { 80687, 10, -4 },
              { 119, 10, -2 },
              { 119, 10, -2 },
              { 48443, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 38997, 10, -4 },
              { 30949, 10, -4 },
              { 43997, 10, -4 },
              { 30906, 10, -4 },
              { 47044, 10, -4 },
              { 38997, 10, -4 },
              { 33997, 10, -4 },
              { 47087, 10, -4 },
              { 38997, 10, -4 },
              { 38997, 10, -4 },
              { 47657, 10, -4 },
              { 30336, 10, -4 },
              { 47657, 10, -4 },
              { 30336, 10, -4 },
              { 38997, 10, -4 },
              { 38997, 10, -4 },
              { 52983, 10, -4 },
              { 53026, 10, -4 },
              { 24967, 10, -4 },
              { 32797, 10, -4 },
              { 38997, 10, -4 },
              { 45197, 10, -4 },
              { 53026, 10, -4 },
              { 24967, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                4,
                5,
                5,
                6,
                7,
                10,
                10,
                12,
                13,
                14,
                15
              },
              aid2 {
                8,
                11,
                6,
                8,
                9,
                7,
                8,
                11,
                9,
                12,
                13,
                14,
                15,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 258, 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 3
      },
      {
        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 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 '00000371C0730000441000000000000000000000000162C000003000
0000000016000001F000001C06080000000C0AC15E243F9096081008A6033467640092D4AF7197
B81DD8203876988868A2C19B1194A00868880248C8271080800E04000000000000000800000000
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 "6-(4-chlorophenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazo
le;hydrobromide"
      },
      {
        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 "6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol
e;hydrobromide"
      },
      {
        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 "6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol
e;hydrobromide"
      },
      {
        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 "6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol
e;hydrobromide"
      },
      {
        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 "6-(4-chlorophenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazo
le;hydrobromide"
      },
      {
        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 "6-(4-chlorophenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazo
le;hydrobromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H8ClN3S.BrH/c1-7-14-15-6-10(13-11(15)16-7)8-2-
4-9(12)5-3-8;/h2-6H,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LRWOYLWKGMQPEG-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "328.93891"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H9BrClN3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "330.63"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN2C=C(N=C2S1)C3=CC=C(C=C3)Cl.Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN2C=C(N=C2S1)C3=CC=C(C=C3)Cl.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 { 584, 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 "328.93891"
      }
    },
    count {
      heavy-atom 17,
      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 2,
      tautomers -1
    }
  }
}