PC-Compounds ::= {
  {
    id {
      id cid 62931417
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        13,
        16,
        21,
        21,
        21,
        14,
        35,
        14,
        13,
        15,
        9,
        10,
        11,
        12,
        13,
        22,
        23,
        14,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        16,
        17,
        18,
        19,
        32,
        20,
        33,
        20,
        21,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 64103, 10, -4 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 104939, 10, -4 },
              { 104939, 10, -4 },
              { 64103, 10, -4 },
              { 84939, 10, -4 },
              { 79939, 10, -4 },
              { 89939, 10, -4 },
              { 936, 10, -2 },
              { 76279, 10, -4 },
              { 69939, 10, -4 },
              { 99939, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 85765, 10, -4 },
              { 78863, 10, -4 },
              { 84113, 10, -4 },
              { 91016, 10, -4 },
              { 967, 10, -2 },
              { 98969, 10, -4 },
              { 905, 10, -2 },
              { 73179, 10, -4 },
              { 7091, 10, -3 },
              { 79379, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 111139, 10, -4 }
            },
            y {
              { -4387, 10, -4 },
              { 1866, 10, -3 },
              { 5, 10, -1 },
              { 2232, 10, -3 },
              { -2232, 10, -3 },
              { -5, 10, -1 },
              { 11708, 10, -4 },
              { -5, 10, -1 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { 866, 10, -3 },
              { -134, 10, -3 },
              { 1366, 10, -3 },
              { -634, 10, -3 },
              { 866, 10, -3 },
              { -134, 10, -3 },
              { 1366, 10, -3 },
              { 5781, 10, -4 },
              { 9766, 10, -4 },
              { -15781, 10, -4 },
              { -19766, 10, -4 },
              { -5369, 10, -4 },
              { 31, 10, -2 },
              { 5369, 10, -4 },
              { -4631, 10, -4 },
              { -131, 10, -2 },
              { -15369, 10, -4 },
              { 1986, 10, -3 },
              { -1254, 10, -3 },
              { -444, 10, -3 },
              { -2232, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                13,
                16,
                13,
                15,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 4, 10, 2 }
      },
      {
        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 7
      },
      {
        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 4
      },
      {
        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 '00000371C07231804000000000000000000000000001600000003000
0000000000005801F000001F04000800000E0881DE1032C9B2081208AC0324F24C0083F0A0610A
3848983D3064980820B2E09191846008648000E8C8079891020F10000040000001002000008000
000200000000000000'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 "3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]
butanoic 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 "3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]
butanoic 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 "3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]
butanoic 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 "3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]
butanoic 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 "3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]
butanoic 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 "3,3-dimethyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]
butyric 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/C14H14F3NO2S/c1-13(2,7-12(19)20)6-11-18-9-5-8(14(
15,16)17)3-4-10(9)21-11/h3-5H,6-7H2,1-2H3,(H,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "TUHYCPWAGWGXBV-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 "317.06973435"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H14F3NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "317.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)(CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F)CC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)(CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F)CC(=O)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 { 784, 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 "317.06973435"
      }
    },
    count {
      heavy-atom 21,
      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 1,
      tautomers -1
    }
  }
}