PC-Compounds ::= {
  {
    id {
      id cid 2303
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        22,
        22,
        22,
        18,
        25,
        18,
        9,
        9,
        14,
        15,
        27,
        12,
        11,
        12,
        13,
        26,
        14,
        18,
        15,
        16,
        17,
        19,
        20,
        21,
        22,
        23,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        24,
        35,
        24,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 12,
        bottom 13,
        below 26,
        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,
          39,
          40
        },
        conformers {
          {
            x {
              { 73301, 10, -4 },
              { 73301, 10, -4 },
              { 83301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 78301, 10, -4 },
              { 81962, 10, -4 },
              { 54641, 10, -4 },
              { 73301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 73301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 6001, 10, -3 },
              { 54641, 10, -4 },
              { 40611, 10, -4 },
              { 3422, 10, -3 },
              { 31951, 10, -4 },
              { 4042, 10, -3 },
              { 68862, 10, -4 },
              { 77331, 10, -4 },
              { 75062, 10, -4 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 54641, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 }
            },
            y {
              { 31, 10, -2 },
              { 231, 10, -2 },
              { 131, 10, -2 },
              { -69, 10, -2 },
              { 81, 10, -2 },
              { -1556, 10, -3 },
              { -19, 10, -2 },
              { -219, 10, -2 },
              { -69, 10, -2 },
              { -19, 10, -2 },
              { -69, 10, -2 },
              { -69, 10, -2 },
              { 81, 10, -2 },
              { -169, 10, -2 },
              { -169, 10, -2 },
              { 131, 10, -2 },
              { 131, 10, -2 },
              { -19, 10, -2 },
              { -219, 10, -2 },
              { -219, 10, -2 },
              { 231, 10, -2 },
              { 131, 10, -2 },
              { 231, 10, -2 },
              { 281, 10, -2 },
              { -19, 10, -2 },
              { 12, 10, -2 },
              { -281, 10, -2 },
              { 1, 10, 0 },
              { -16531, 10, -4 },
              { -25, 10, -1 },
              { -27269, 10, -4 },
              { -27269, 10, -4 },
              { -25, 10, -1 },
              { -16531, 10, -4 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 343, 10, -2 },
              { 3469, 10, -4 },
              { 12, 10, -2 },
              { -7269, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                13,
                13,
                16,
                17,
                21,
                23
              },
              aid2 {
                13,
                16,
                17,
                21,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 634, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371C07B39800000000000000000000000000000000000003040
00000000000000010000001F00140000000D08819812320882D04400890224D24B000200002000
002888010000C808243280B11180300024900088A947BCC8F08E80000000001000000000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "methyl
 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carb
oxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dih
ydropyridine-3-carboxylic acid methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "methyl
 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carb
oxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "methyl
 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carb
oxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "methyl
 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carb
oxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dih
ydropyridine-3-carboxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(
2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZFLWDHHVRRZMEI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 34, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "356.09839145"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H15F3N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "356.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 842, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "356.09839145"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}