PC-Compounds ::= {
  {
    id {
      id cid 49789625
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26
      },
      aid2 {
        11,
        17,
        12,
        12,
        12,
        9,
        31,
        19,
        26,
        20,
        26,
        11,
        13,
        10,
        11,
        12,
        15,
        16,
        14,
        17,
        18,
        21,
        23,
        27,
        24,
        28,
        29,
        19,
        30,
        20,
        22,
        22,
        32,
        33,
        25,
        34,
        25,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 10,
        bottom 11,
        below 12,
        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
        },
        conformers {
          {
            x {
              { 64781, 10, -4 },
              { 47745, 10, -4 },
              { 58736, 10, -4 },
              { 39655, 10, -4 },
              { 50881, 10, -4 },
              { 111051, 10, -4 },
              { 111051, 10, -4 },
              { 66472, 10, -4 },
              { 49836, 10, -4 },
              { 3989, 10, -3 },
              { 59781, 10, -4 },
              { 4879, 10, -3 },
              { 75608, 10, -4 },
              { 84268, 10, -4 },
              { 35823, 10, -4 },
              { 34013, 10, -4 },
              { 74562, 10, -4 },
              { 92928, 10, -4 },
              { 101588, 10, -4 },
              { 101588, 10, -4 },
              { 84268, 10, -4 },
              { 92928, 10, -4 },
              { 25878, 10, -4 },
              { 24067, 10, -4 },
              { 2, 10, 0 },
              { 116887, 10, -4 },
              { 39467, 10, -4 },
              { 36534, 10, -4 },
              { 7917, 10, -3 },
              { 92928, 10, -4 },
              { 45865, 10, -4 },
              { 78898, 10, -4 },
              { 92928, 10, -4 },
              { 23356, 10, -4 },
              { 20423, 10, -4 },
              { 13834, 10, -4 },
              { 121495, 10, -4 },
              { 121495, 10, -4 }
            },
            y {
              { 1092, 10, -3 },
              { 21105, 10, -4 },
              { 12205, 10, -4 },
              { 15228, 10, -4 },
              { -8731, 10, -4 },
              { -3057, 10, -4 },
              { -19152, 10, -4 },
              { -5172, 10, -4 },
              { 1214, 10, -4 },
              { 169, 10, -4 },
              { 2259, 10, -4 },
              { 11159, 10, -4 },
              { -1105, 10, -4 },
              { -6105, 10, -4 },
              { -8967, 10, -4 },
              { 8259, 10, -4 },
              { 8841, 10, -4 },
              { -1105, 10, -4 },
              { -6105, 10, -4 },
              { -16105, 10, -4 },
              { -16105, 10, -4 },
              { -21105, 10, -4 },
              { -10012, 10, -4 },
              { 7214, 10, -4 },
              { -1922, 10, -4 },
              { -11105, 10, -4 },
              { -13982, 10, -4 },
              { 13923, 10, -4 },
              { 12989, 10, -4 },
              { 5095, 10, -4 },
              { -12375, 10, -4 },
              { -19205, 10, -4 },
              { -27305, 10, -4 },
              { -15676, 10, -4 },
              { 1223, 10, -3 },
              { -257, 10, -3 },
              { -15252, 10, -4 },
              { -6957, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                9,
                10,
                10,
                13,
                14,
                14,
                15,
                16,
                18,
                19,
                20,
                21,
                23,
                24
              },
              aid2 {
                11,
                17,
                11,
                13,
                5,
                15,
                16,
                17,
                18,
                21,
                23,
                24,
                19,
                20,
                22,
                22,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 503, 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 8
      },
      {
        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 '00000371C07A31804000000000000000000000000001624000003060
0000000000004801D000001F04000800000C4C85DE13B08F92081608A4032462440482F8A0612A
3808883436AC981F26A2A4B11BA4702A64C011BEB807B0D0F30EA0000100000040004000020000
008000000000000000'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-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2,2,2-trifluoro-1
-phenyl-ethanol"
      },
      {
        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-(1,3-benzodioxol-5-yl)-2-thiazolyl]-2,2,2-trifluoro-1
-phenylethanol"
      },
      {
        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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2,2-triflu
oro-1-phenylethanol"
      },
      {
        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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2,2-triflu
oro-1-phenylethanol"
      },
      {
        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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2,2-tris(f
luoranyl)-1-phenyl-ethanol"
      },
      {
        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-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2,2,2-trifluoro-1
-phenyl-ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H12F3NO3S/c19-18(20,21)17(23,12-4-2-1-3-5-12)1
6-22-13(9-26-16)11-6-7-14-15(8-11)25-10-24-14/h1-9,23H,10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MOOWXUFMZSHWQQ-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 { 42, 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 "379.04899890"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H12F3NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "379.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)C(C4=CC=CC=C4)(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 "C1OC2=C(O1)C=C(C=C2)C3=CSC(=N3)C(C4=CC=CC=C4)(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 { 798, 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 "379.04899890"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}