PC-Compounds ::= {
  {
    id {
      id cid 16196025
    },
    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
      },
      element {
        br,
        cl,
        cl,
        s,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        13,
        16,
        27,
        8,
        15,
        9,
        17,
        8,
        11,
        8,
        9,
        10,
        12,
        13,
        18,
        15,
        16,
        14,
        19,
        14,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 78671, 10, -4 },
              { 5454, 10, -3 },
              { 0, 10, 0 },
              { 6944, 10, -3 },
              { 4403, 10, -3 },
              { 5326, 10, -3 },
              { 6135, 10, -3 },
              { 6135, 10, -3 },
              { 5269, 10, -3 },
              { 7001, 10, -3 },
              { 5635, 10, -3 },
              { 5269, 10, -3 },
              { 7001, 10, -3 },
              { 6135, 10, -3 },
              { 6635, 10, -3 },
              { 50472, 10, -4 },
              { 35369, 10, -4 },
              { 7538, 10, -3 },
              { 4732, 10, -3 },
              { 6135, 10, -3 },
              { 69994, 10, -4 },
              { 45332, 10, -4 },
              { 46165, 10, -4 },
              { 32269, 10, -4 },
              { 3, 10, 0 },
              { 38469, 10, -4 },
              { 1, 10, 0 }
            },
            y {
              { 62, 10, -2 },
              { 68814, 10, -4 },
              { 31907, 10, -4 },
              { 42078, 10, -4 },
              { 262, 10, -2 },
              { 42078, 10, -4 },
              { 262, 10, -2 },
              { 362, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 51588, 10, -4 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 51588, 10, -4 },
              { 59679, 10, -4 },
              { 212, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 },
              { 56604, 10, -4 },
              { 63146, 10, -4 },
              { 55219, 10, -4 },
              { 26569, 10, -4 },
              { 181, 10, -2 },
              { 15831, 10, -4 },
              { 31907, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                7,
                7,
                9,
                10,
                11,
                12,
                13
              },
              aid2 {
                8,
                15,
                8,
                11,
                9,
                10,
                12,
                13,
                15,
                14,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.08.04"
        },
        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 { 234, 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 3
      },
      {
        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 '00000371C07220004610000000000000000000000001600000003000
0000000000000001C000001E0640000001AC0F85DE42B28792081408A4032462440082F8A0612A
3C088834362EB80C26A2A4B11BC4302866C011A8AA1790C0200E00100010000800000020002000
100000000000000000'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-(5-bromo-2-methoxy-phenyl)-4-(chloromethyl)thiazole;hydr
ochloride"
      },
      {
        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-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)thiazole;hydro
chloride"
      },
      {
        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-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)-1,3-thiazole;
hydrochloride"
      },
      {
        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-(5-bromo-2-methoxyphenyl)-4-(chloromethyl)-1,3-thiazole;
hydrochloride"
      },
      {
        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-(5-bromanyl-2-methoxy-phenyl)-4-(chloromethyl)-1,3-thiaz
ole;hydrochloride"
      },
      {
        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-(5-bromo-2-methoxy-phenyl)-4-(chloromethyl)thiazole;hydr
ochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C11H9BrClNOS.ClH/c1-15-10-3-2-7(12)4-9(10)11-14-8
(5-13)6-16-11;/h2-4,6H,5H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FCBRBGAFRAPDLN-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 "352.90435"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C11H10BrCl2NOS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "355.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C(C=C1)Br)C2=NC(=CS2)CCl.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C(C=C1)Br)C2=NC(=CS2)CCl.Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 504, 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 "352.90435"
      }
    },
    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
    }
  }
}