PC-Compounds ::= {
  {
    id {
      id cid 54578298
    },
    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
      },
      element {
        br,
        s,
        f,
        f,
        f,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25
      },
      aid2 {
        24,
        16,
        18,
        25,
        25,
        25,
        26,
        43,
        26,
        14,
        15,
        16,
        11,
        36,
        37,
        16,
        17,
        12,
        13,
        27,
        14,
        28,
        29,
        15,
        30,
        31,
        32,
        33,
        34,
        35,
        18,
        19,
        38,
        20,
        21,
        22,
        39,
        23,
        40,
        24,
        41,
        24,
        42,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55706, 10, -4 },
              { 92307, 10, -4 },
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 1366, 10, -3 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 84217, 10, -4 },
              { 84217, 10, -4 },
              { 76127, 10, -4 },
              { 84217, 10, -4 },
              { 75557, 10, -4 },
              { 92877, 10, -4 },
              { 75557, 10, -4 },
              { 92877, 10, -4 },
              { 84217, 10, -4 },
              { 79217, 10, -4 },
              { 89217, 10, -4 },
              { 73339, 10, -4 },
              { 63394, 10, -4 },
              { 77407, 10, -4 },
              { 57516, 10, -4 },
              { 71529, 10, -4 },
              { 61584, 10, -4 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { 89586, 10, -4 },
              { 73436, 10, -4 },
              { 69451, 10, -4 },
              { 98983, 10, -4 },
              { 94998, 10, -4 },
              { 69451, 10, -4 },
              { 73436, 10, -4 },
              { 94998, 10, -4 },
              { 98983, 10, -4 },
              { 89586, 10, -4 },
              { 78848, 10, -4 },
              { 92861, 10, -4 },
              { 60872, 10, -4 },
              { 83573, 10, -4 },
              { 5135, 10, -3 },
              { 7405, 10, -3 },
              { 3135, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 41871, 10, -4 },
              { 50915, 10, -4 },
              { 37255, 10, -4 },
              { 33594, 10, -4 },
              { 42255, 10, -4 },
              { 57255, 10, -4 },
              { 57749, 10, -4 },
              { 87749, 10, -4 },
              { 41871, 10, -4 },
              { 77749, 10, -4 },
              { 72749, 10, -4 },
              { 72749, 10, -4 },
              { 62749, 10, -4 },
              { 62749, 10, -4 },
              { 47749, 10, -4 },
              { 32361, 10, -4 },
              { 32361, 10, -4 },
              { 2427, 10, -3 },
              { 25316, 10, -4 },
              { 15135, 10, -4 },
              { 17226, 10, -4 },
              { 7045, 10, -4 },
              { 809, 10, -3 },
              { 42255, 10, -4 },
              { 47255, 10, -4 },
              { 80849, 10, -4 },
              { 78575, 10, -4 },
              { 71672, 10, -4 },
              { 71672, 10, -4 },
              { 78575, 10, -4 },
              { 63826, 10, -4 },
              { 56923, 10, -4 },
              { 56923, 10, -4 },
              { 63826, 10, -4 },
              { 90849, 10, -4 },
              { 90849, 10, -4 },
              { 27345, 10, -4 },
              { 3098, 10, -3 },
              { 14487, 10, -4 },
              { 17874, 10, -4 },
              { 1381, 10, -4 },
              { 45355, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                10,
                10,
                17,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                16,
                18,
                16,
                17,
                18,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 372, 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 9
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371E07B31804010000000000000000000000001600000003C40
0000000000000001C000001F0450080001AC28C5DE14B19993481208AC0324F26C0082F0A9610A
3C0988B43824B88820A2A0D911842008689002888A371080800E02000000000000000400000000
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 "1-[4-(4-bromophenyl)thiazol-2-yl]piperidin-4-amine;2,2,2-t
rifluoroacetic acid"
      },
      {
        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 "1-[4-(4-bromophenyl)-2-thiazolyl]-4-piperidinamine;2,2,2-t
rifluoroacetic acid"
      },
      {
        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 "1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine;2,
2,2-trifluoroacetic acid"
      },
      {
        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 "1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine;2,
2,2-trifluoroacetic acid"
      },
      {
        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 "1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperidin-4-amine;2,
2,2-tris(fluoranyl)ethanoic acid"
      },
      {
        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 "[1-[4-(4-bromophenyl)thiazol-2-yl]-4-piperidyl]amine;2,2,2
-trifluoroacetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H16BrN3S.C2HF3O2/c15-11-3-1-10(2-4-11)13-9-19-
14(17-13)18-7-5-12(16)6-8-18;3-2(4,5)1(6)7/h1-4,9,12H,5-8,16H2;(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZVJTYHJRYWWGBO-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 "451.01770"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H17BrF3N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "452.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1N)C2=NC(=CS2)C3=CC=C(C=C3)Br.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CCC1N)C2=NC(=CS2)C3=CC=C(C=C3)Br.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 108, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "451.01770"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}