PC-Compounds ::= {
  {
    id {
      id cid 68421208
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19
      },
      aid2 {
        21,
        21,
        21,
        16,
        21,
        20,
        31,
        20,
        9,
        19,
        9,
        13,
        14,
        11,
        11,
        12,
        15,
        22,
        20,
        23,
        24,
        17,
        25,
        18,
        26,
        19,
        27,
        17,
        18,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 3366, 10, -3 },
              { 2366, 10, -3 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 5135, 10, -3 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 23291, 10, -4 },
              { 63301, 10, -4 }
            },
            y {
              { -4377, 10, -3 },
              { -4743, 10, -3 },
              { -3011, 10, -3 },
              { -3377, 10, -3 },
              { 4123, 10, -3 },
              { 4123, 10, -3 },
              { 1123, 10, -3 },
              { -377, 10, -3 },
              { 623, 10, -3 },
              { 2123, 10, -3 },
              { 1123, 10, -3 },
              { 2623, 10, -3 },
              { -877, 10, -3 },
              { -877, 10, -3 },
              { 2623, 10, -3 },
              { -2377, 10, -3 },
              { -1877, 10, -3 },
              { -1877, 10, -3 },
              { 2123, 10, -3 },
              { 3623, 10, -3 },
              { -3877, 10, -3 },
              { 813, 10, -3 },
              { 20404, 10, -4 },
              { 27307, 10, -4 },
              { -567, 10, -3 },
              { -567, 10, -3 },
              { 3243, 10, -3 },
              { -2187, 10, -3 },
              { -2187, 10, -3 },
              { 2433, 10, -3 },
              { 4743, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                10,
                10,
                13,
                14,
                15,
                16,
                16
              },
              aid2 {
                9,
                19,
                13,
                14,
                11,
                11,
                15,
                17,
                18,
                19,
                17,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 354, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07231800000000000000000000000000000000000003C40
0000000000000001C000001F00000800000C0CC19E143C8E92081600A80334F74C008288203122
2008D8213E6C980C26F2C4B59B84702864C011C8E80798D9E39E20000000000000004000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]acetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]acetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]acetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-(trifluoromethyloxy)phenyl]pyridin-4-yl]ethanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]acetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H10F3NO3/c15-14(16,17)21-11-3-1-10(2-4-11)12-7
-9(5-6-18-12)8-13(19)20/h1-7H,8H2,(H,19,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "HCJGKKDOINNPAB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 32, 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 "297.06127767"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H10F3NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "297.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1C2=NC=CC(=C2)CC(=O)O)OC(F)(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1C2=NC=CC(=C2)CC(=O)O)OC(F)(F)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 594, 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 "297.06127767"
      }
    },
    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
    }
  }
}