PC-Compounds ::= {
  {
    id {
      id cid 70137994
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84
      },
      element {
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 12,
          value -1
        },
        {
          aid 18,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        41,
        42,
        43,
        43,
        44,
        45,
        48,
        48,
        48,
        49,
        49,
        49
      },
      aid2 {
        42,
        47,
        47,
        47,
        25,
        26,
        32,
        39,
        35,
        38,
        46,
        48,
        38,
        46,
        18,
        18,
        19,
        25,
        26,
        25,
        27,
        28,
        26,
        27,
        27,
        29,
        30,
        33,
        20,
        21,
        50,
        22,
        51,
        52,
        23,
        53,
        54,
        24,
        55,
        56,
        24,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        33,
        34,
        38,
        34,
        36,
        37,
        70,
        41,
        46,
        71,
        37,
        72,
        73,
        42,
        43,
        44,
        45,
        47,
        74,
        75,
        76,
        44,
        45,
        77,
        78,
        79,
        49,
        80,
        81,
        82,
        83,
        84
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 35,
        above 8,
        top 41,
        bottom 46,
        below 71,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84
        },
        conformers {
          {
            x {
              { 120632, 10, -4 },
              { 103312, 10, -4 },
              { 113312, 10, -4 },
              { 93312, 10, -4 },
              { 5369, 10, -4 },
              { 4001, 10, -3 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 77331, 10, -4 },
              { 111972, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 68671, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 77331, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 111972, 10, -4 },
              { 94651, 10, -4 },
              { 111972, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 111972, 10, -4 },
              { 111972, 10, -4 },
              { 1732, 10, -3 },
              { 33471, 10, -4 },
              { 37456, 10, -4 },
              { 7924, 10, -4 },
              { 11909, 10, -4 },
              { 37456, 10, -4 },
              { 33471, 10, -4 },
              { 11909, 10, -4 },
              { 7924, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 2825, 10, -3 },
              { 3672, 10, -3 },
              { 3445, 10, -3 },
              { 1093, 10, -3 },
              { 866, 10, -3 },
              { 1713, 10, -3 },
              { 100021, 10, -4 },
              { 100021, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 89091, 10, -4 },
              { 80622, 10, -4 },
              { 82891, 10, -4 },
              { 89282, 10, -4 },
              { 117341, 10, -4 },
              { 89282, 10, -4 },
              { 114092, 10, -4 },
              { 118078, 10, -4 },
              { 118172, 10, -4 },
              { 111972, 10, -4 },
              { 105772, 10, -4 }
            },
            y {
              { 4, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 6841, 10, -3 },
              { 6841, 10, -3 },
              { 5, 10, 0 },
              { 85, 10, -1 },
              { 11, 10, 0 },
              { 85, 10, -1 },
              { 95, 10, -1 },
              { 65, 10, -1 },
              { 8, 10, 0 },
              { 6841, 10, -3 },
              { 5341, 10, -3 },
              { 5341, 10, -3 },
              { 3841, 10, -3 },
              { 7, 10, 0 },
              { 7841, 10, -3 },
              { 8341, 10, -3 },
              { 8341, 10, -3 },
              { 9341, 10, -3 },
              { 9341, 10, -3 },
              { 9841, 10, -3 },
              { 6341, 10, -3 },
              { 6341, 10, -3 },
              { 4841, 10, -3 },
              { 4841, 10, -3 },
              { 3341, 10, -3 },
              { 3341, 10, -3 },
              { 7, 10, 0 },
              { 55, 10, -1 },
              { 65, 10, -1 },
              { 65, 10, -1 },
              { 95, 10, -1 },
              { 5, 10, 0 },
              { 55, 10, -1 },
              { 8, 10, 0 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 1, 10, 1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 1, 10, 1 },
              { 1, 10, 0 },
              { 115, 10, -1 },
              { 125, 10, -1 },
              { 7531, 10, -3 },
              { 77584, 10, -4 },
              { 84487, 10, -4 },
              { 84487, 10, -4 },
              { 77584, 10, -4 },
              { 92333, 10, -4 },
              { 99236, 10, -4 },
              { 99236, 10, -4 },
              { 92333, 10, -4 },
              { 103159, 10, -4 },
              { 103159, 10, -4 },
              { 53779, 10, -4 },
              { 4531, 10, -3 },
              { 43041, 10, -4 },
              { 28041, 10, -4 },
              { 3031, 10, -3 },
              { 38779, 10, -4 },
              { 38779, 10, -4 },
              { 3031, 10, -3 },
              { 28041, 10, -4 },
              { 681, 10, -2 },
              { 919, 10, -2 },
              { 438, 10, -2 },
              { 519, 10, -2 },
              { 105369, 10, -4 },
              { 1031, 10, -2 },
              { 94631, 10, -4 },
              { 381, 10, -2 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 109174, 10, -4 },
              { 116077, 10, -4 },
              { 125, 10, -1 },
              { 1312, 10, -2 },
              { 125, 10, -1 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                14,
                14,
                15,
                15,
                16,
                16,
                31,
                31,
                32,
                32,
                33,
                35,
                36,
                39,
                39,
                40,
                40,
                42,
                43
              },
              aid2 {
                25,
                26,
                25,
                27,
                26,
                27,
                33,
                34,
                34,
                36,
                37,
                41,
                37,
                42,
                43,
                44,
                45,
                44,
                45
              }
            }
          }
        }
      }
    },
    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 { 104, 10, 1 }
      },
      {
        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 12
      },
      {
        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 0
      },
      {
        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 10
      },
      {
        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 '00000371F07BBD800400000000000000000000000000000000003060
C1000000000000014000001F02040000000C3EE1983633CE83104400A90224D27F028208012427
402988014E6FCA8D263B85B79F8639A0EEC7330AE9C7FAC8308E20400120000208004080024000
041000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4
-dione;(2-ethoxy-1-methyl-2-oxo-ethyl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
      },
      {
        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 "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic
 acid (1-ethoxy-1-oxopropan-2-yl)
 ester;3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4
-dione;(1-ethoxy-1-oxopropan-2-yl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4
-dione;(1-ethoxy-1-oxopropan-2-yl)
 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4
-dione;(1-ethoxy-1-oxidanylidene-propan-2-yl)
 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic
 acid (2-ethoxy-2-keto-1-methyl-ethyl)
 ester;3-cyclohexyl-6-(dimethylamino)-1-methyl-s-triazine-2,4-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H15ClF3NO7.C12H20N4O2/c1-3-29-17(25)10(2)30-18
(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-14(2)10-1
3-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h4-10H,3H2,1-2H3;9H,4-8H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UQZOBBVFENCVQC-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "713.2075399"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C31H35ClF3N5O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "714.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl
)[N+](=O)[O-].CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl
)[N+](=O)[O-].CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C"
      },
      {
        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 { 164, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "713.2075399"
      }
    },
    count {
      heavy-atom 49,
      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 2,
      tautomers -1
    }
  }
}