PC-Compounds ::= {
  {
    id {
      id cid 69496072
    },
    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,
        44,
        45,
        46,
        47
      },
      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,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29
      },
      aid2 {
        12,
        14,
        30,
        30,
        30,
        16,
        18,
        31,
        47,
        31,
        11,
        14,
        10,
        15,
        21,
        17,
        23,
        12,
        20,
        22,
        15,
        25,
        26,
        16,
        32,
        33,
        34,
        18,
        35,
        27,
        20,
        24,
        30,
        36,
        28,
        37,
        24,
        38,
        29,
        39,
        40,
        31,
        41,
        42,
        28,
        43,
        29,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 64103, 10, -4 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 84939, 10, -4 },
              { 154939, 10, -4 },
              { 139939, 10, -4 },
              { 64103, 10, -4 },
              { 114939, 10, -4 },
              { 109939, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 129939, 10, -4 },
              { 69939, 10, -4 },
              { 124939, 10, -4 },
              { 79939, 10, -4 },
              { 99939, 10, -4 },
              { 94939, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 109939, 10, -4 },
              { 45981, 10, -4 },
              { 114939, 10, -4 },
              { 3732, 10, -3 },
              { 139939, 10, -4 },
              { 124939, 10, -4 },
              { 99939, 10, -4 },
              { 114939, 10, -4 },
              { 109939, 10, -4 },
              { 2866, 10, -3 },
              { 144939, 10, -4 },
              { 128039, 10, -4 },
              { 85765, 10, -4 },
              { 78863, 10, -4 },
              { 96839, 10, -4 },
              { 45981, 10, -4 },
              { 103739, 10, -4 },
              { 45981, 10, -4 },
              { 121139, 10, -4 },
              { 31951, 10, -4 },
              { 138863, 10, -4 },
              { 145765, 10, -4 },
              { 128039, 10, -4 },
              { 96839, 10, -4 },
              { 111839, 10, -4 },
              { 113039, 10, -4 },
              { 158039, 10, -4 }
            },
            y {
              { -16708, 10, -4 },
              { 634, 10, -3 },
              { -7321, 10, -4 },
              { 1, 10, 0 },
              { -1732, 10, -3 },
              { 1732, 10, -3 },
              { 25981, 10, -4 },
              { -613, 10, -4 },
              { 0, 10, 0 },
              { -866, 10, -3 },
              { -366, 10, -3 },
              { -1366, 10, -3 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 0, 10, 0 },
              { -866, 10, -3 },
              { -866, 10, -3 },
              { -1732, 10, -3 },
              { -366, 10, -3 },
              { 134, 10, -3 },
              { 866, 10, -3 },
              { -1866, 10, -3 },
              { -1732, 10, -3 },
              { -1366, 10, -3 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { -25981, 10, -4 },
              { 1732, 10, -3 },
              { -25981, 10, -4 },
              { 134, 10, -3 },
              { 1732, 10, -3 },
              { -5369, 10, -4 },
              { -654, 10, -3 },
              { -2554, 10, -4 },
              { -3291, 10, -4 },
              { 754, 10, -3 },
              { 866, 10, -3 },
              { -2486, 10, -3 },
              { -1732, 10, -3 },
              { -1676, 10, -3 },
              { 2554, 10, -4 },
              { 654, 10, -3 },
              { 2269, 10, -3 },
              { -3135, 10, -3 },
              { 2269, 10, -3 },
              { -3135, 10, -3 },
              { 2269, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                13,
                13,
                17,
                18,
                19,
                19,
                21,
                22,
                23,
                26,
                27
              },
              aid2 {
                12,
                14,
                11,
                14,
                15,
                21,
                17,
                23,
                12,
                20,
                22,
                15,
                26,
                18,
                27,
                20,
                24,
                28,
                24,
                29,
                28,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 619, 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 6
      },
      {
        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 '00000371E07A31804000000000000000000000000001600000003060
C000000000005801F400001F04000800000C0CA1DE1230CFB2081608AC0324F24C0483F8A0612A
3848983D366C980E26B2E4B59B877828E4C011F8E80798C8F08E90000340000001002000068000
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 "2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methox
y]phenyl]phenyl]acetic 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 "2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methox
y]phenyl]phenyl]acetic 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 "2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methox
y]phenyl]phenyl]acetic 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 "2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methox
y]phenyl]phenyl]acetic 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 "2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methox
y]phenyl]phenyl]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 "2-[3-[3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methox
y]phenyl]phenyl]acetic 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/C23H16F3NO3S/c24-23(25,26)17-7-8-20-19(12-17)27-2
1(31-20)13-30-18-6-2-5-16(11-18)15-4-1-3-14(9-15)10-22(28)29/h1-9,11-12H,10,13
H2,(H,28,29)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZATMBLDYZVPFSS-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 { 59, 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 "443.08029903"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H16F3NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "443.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)C2=CC(=CC=C2)OCC3=NC4=C(S3)C=CC(=C4)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 "C1=CC(=CC(=C1)C2=CC(=CC=C2)OCC3=NC4=C(S3)C=CC(=C4)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 { 877, 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 "443.08029903"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}