PC-Compounds ::= {
  {
    id {
      id cid 56642990
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        24,
        24,
        24,
        12,
        14,
        23,
        24,
        11,
        33,
        34,
        11,
        12,
        13,
        10,
        12,
        15,
        14,
        16,
        14,
        17,
        18,
        19,
        25,
        20,
        26,
        21,
        27,
        22,
        28,
        20,
        29,
        30,
        23,
        31,
        23,
        32
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 73301, 10, -4 },
              { 73301, 10, -4 },
              { 3, 10, 0 },
              { 55981, 10, -4 },
              { 64641, 10, -4 },
              { 81962, 10, -4 },
              { 81962, 10, -4 },
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 55981, 10, -4 },
              { 73301, 10, -4 },
              { 90901, 10, -4 },
              { 90901, 10, -4 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 99962, 10, -4 },
              { 99962, 10, -4 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 90829, 10, -4 },
              { 90829, 10, -4 },
              { 6135, 10, -3 },
              { 4732, 10, -3 },
              { 105319, 10, -4 },
              { 105319, 10, -4 },
              { 4732, 10, -3 },
              { 33291, 10, -4 },
              { 55981, 10, -4 },
              { 50611, 10, -4 }
            },
            y {
              { -225, 10, -2 },
              { -325, 10, -2 },
              { -225, 10, -2 },
              { -75, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { 225, 10, -2 },
              { 75, 10, -2 },
              { 75, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { 225, 10, -2 },
              { 2153, 10, -4 },
              { 22847, 10, -4 },
              { -75, 10, -2 },
              { 75, 10, -2 },
              { 7292, 10, -4 },
              { 17708, 10, -4 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { -225, 10, -2 },
              { -4046, 10, -4 },
              { 29046, 10, -4 },
              { -106, 10, -2 },
              { 137, 10, -2 },
              { 4171, 10, -4 },
              { 20829, 10, -4 },
              { -187, 10, -2 },
              { 56, 10, -2 },
              { 287, 10, -2 },
              { 194, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                13,
                13,
                15,
                16,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                10,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                20,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.02.08"
        },
        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 { 562, 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 2
      },
      {
        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 '00000371C07A31800000000000000000000000000000000000003060
80000000000000814000001F00100000000C0C8198103006804004008802A45240000208002420
000888018608C80C263284B51B80312024C01108A9C799C9E08EA0000000001000004000000000
200000000000000000'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-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione"
      },
      {
        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-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-[4-(trifluoromethoxy)phenyl]naphthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-azanyl-3-[4-(trifluoromethyloxy)phenyl]naphthalene-1,4-d
ione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-[4-(trifluoromethoxy)phenyl]-1,4-naphthoquinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H10F3NO3/c18-17(19,20)24-10-7-5-9(6-8-10)13-14
(21)16(23)12-4-2-1-3-11(12)15(13)22/h1-8H,21H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KVNYWMBORWPXAI-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 { 38, 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 "333.06127767"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H10F3NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N)C3=CC=C(C=C3)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=C2C(=C1)C(=O)C(=C(C2=O)N)C3=CC=C(C=C3)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 { 694, 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 "333.06127767"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}