PC-Compound ::= {
  id {
    id cid 6261987
  },
  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
    },
    element {
      cl,
      cl,
      cl,
      f,
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      11,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      23,
      24,
      24,
      25,
      25,
      26
    },
    aid2 {
      13,
      17,
      22,
      23,
      9,
      16,
      10,
      16,
      10,
      12,
      31,
      10,
      11,
      27,
      28,
      29,
      30,
      13,
      14,
      18,
      17,
      32,
      19,
      22,
      23,
      21,
      20,
      20,
      33,
      21,
      34,
      35,
      36,
      24,
      25,
      26,
      37,
      26,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 5,
      top 10,
      bottom 11,
      below 27,
      parity any,
      type tetrahedral
    },
    planar {
      left 19,
      ltop 15,
      lbottom 34,
      right 21,
      rtop 36,
      rbottom 16,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 80622, 10, -4 },
            { 80622, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 80622, 10, -4 },
            { 89282, 10, -4 },
            { 3732, 10, -3 },
            { 89282, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 6001, 10, -3 },
            { 49081, 10, -4 },
            { 40611, 10, -4 },
            { 42881, 10, -4 },
            { 57932, 10, -4 },
            { 66592, 10, -4 },
            { 94651, 10, -4 },
            { 31951, 10, -4 },
            { 94651, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 }
          },
          y {
            { 125, 10, -2 },
            { 525, 10, -2 },
            { -325, 10, -2 },
            { -325, 10, -2 },
            { -25, 10, -2 },
            { 75, 10, -2 },
            { -25, 10, -2 },
            { 225, 10, -2 },
            { 75, 10, -2 },
            { 125, 10, -2 },
            { 125, 10, -2 },
            { 275, 10, -2 },
            { 225, 10, -2 },
            { 375, 10, -2 },
            { -325, 10, -2 },
            { -75, 10, -2 },
            { 425, 10, -2 },
            { 275, 10, -2 },
            { -225, 10, -2 },
            { 375, 10, -2 },
            { -175, 10, -2 },
            { -375, 10, -2 },
            { -375, 10, -2 },
            { -475, 10, -2 },
            { -475, 10, -2 },
            { -525, 10, -2 },
            { 44, 10, -2 },
            { 17869, 10, -4 },
            { 156, 10, -2 },
            { 7131, 10, -4 },
            { 256, 10, -2 },
            { 406, 10, -2 },
            { 244, 10, -2 },
            { -194, 10, -2 },
            { 406, 10, -2 },
            { -206, 10, -2 },
            { -506, 10, -2 },
            { -506, 10, -2 },
            { -587, 10, -2 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              12,
              12,
              13,
              14,
              15,
              15,
              17,
              18,
              22,
              23,
              24,
              25
            },
            aid2 {
              11,
              13,
              14,
              18,
              17,
              22,
              23,
              20,
              20,
              24,
              25,
              26,
              26
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 534, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C07A3100060000000000000000000000000000000000306000
000000000000014000001F02100000000C1EA1982A32C882C00400880225D25802820000210700
0888014066C80A2422C1B395C73008609400D8E9871080000E0000100002010010000020000402
0020000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(2,5-dichloroanilino)-1-methyl-2-oxo-ethyl]
 (E)-3-(2-chloro-6-fluoro-phenyl)prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(E)-3-(2-chloro-6-fluorophenyl)-2-propenoic acid
 [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]
 (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[1-[[2,5-bis(chloranyl)phenyl]amino]-1-oxidanylidene-propan-
2-yl] (E)-3-(2-chloranyl-6-fluoranyl-phenyl)prop-2-enoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(E)-3-(2-chloro-6-fluoro-phenyl)acrylic acid
 [2-(2,5-dichloroanilino)-2-keto-1-methyl-ethyl] ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C18H13Cl3FNO3/c1-10(18(25)23-16-9-11(19)5-7-14(16)2
1)26-17(24)8-6-12-13(20)3-2-4-15(12)22/h2-10H,1H3,(H,23,25)/b8-6+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "PYOWYLATQBNPIO-SOFGYWHQSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 55, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 414994505, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C18H13Cl3FNO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 416658123, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(C(=O)NC1=C(C=CC(=C1)Cl)Cl)OC(=O)C=CC2=C(C=CC=C2Cl)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(C(=O)NC1=C(C=CC(=C1)Cl)Cl)OC(=O)/C=C/C2=C(C=CC=C2Cl)F"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 554, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 414994505, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}