PC-Compound ::= {
  id {
    id cid 729925
  },
  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
    },
    element {
      f,
      f,
      f,
      o,
      o,
      n,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      14,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22
    },
    aid2 {
      15,
      15,
      15,
      16,
      23,
      35,
      8,
      16,
      28,
      24,
      10,
      11,
      10,
      12,
      15,
      25,
      13,
      26,
      13,
      27,
      29,
      17,
      19,
      20,
      18,
      18,
      30,
      24,
      21,
      31,
      22,
      32,
      23,
      33,
      23,
      34
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      triple,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 17,
      ltop 14,
      lbottom 30,
      right 18,
      rtop 16,
      rbottom 24,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 80622, 10, -4 },
            { 90622, 10, -4 },
            { 70622, 10, -4 },
            { 71962, 10, -4 },
            { 2, 10, 0 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 89282, 10, -4 },
            { 89282, 10, -4 },
            { 45981, 10, -4 },
            { 80622, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 66592, 10, -4 },
            { 80622, 10, -4 },
            { 94651, 10, -4 },
            { 57932, 10, -4 },
            { 94651, 10, -4 },
            { 6001, 10, -3 },
            { 3732, 10, -3 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 3732, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { 456, 10, -2 },
            { 356, 10, -2 },
            { 356, 10, -2 },
            { -94, 10, -2 },
            { -394, 10, -2 },
            { 56, 10, -2 },
            { 6, 10, -2 },
            { 106, 10, -2 },
            { 256, 10, -2 },
            { 206, 10, -2 },
            { 56, 10, -2 },
            { 206, 10, -2 },
            { 106, 10, -2 },
            { -244, 10, -2 },
            { 356, 10, -2 },
            { -44, 10, -2 },
            { -194, 10, -2 },
            { -94, 10, -2 },
            { -194, 10, -2 },
            { -344, 10, -2 },
            { -244, 10, -2 },
            { -394, 10, -2 },
            { -344, 10, -2 },
            { -44, 10, -2 },
            { 237, 10, -2 },
            { -6, 10, -2 },
            { 237, 10, -2 },
            { 87, 10, -2 },
            { 75, 10, -2 },
            { -225, 10, -2 },
            { -132, 10, -2 },
            { -375, 10, -2 },
            { -213, 10, -2 },
            { -456, 10, -2 },
            { -456, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              9,
              9,
              11,
              12,
              14,
              14,
              17,
              19,
              20,
              21,
              22
            },
            aid2 {
              10,
              11,
              10,
              12,
              13,
              13,
              19,
              20,
              18,
              21,
              22,
              23,
              23
            }
          }
        }
      }
    }
  },
  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 { 528, 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 6
    },
    {
      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 2
    },
    {
      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 3
    },
    {
      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 '00000371C07B3180000000000000000000000000000000000000306000
000000000000014000001F00100800000C0C81981030C682C00200980625525000A20000212200
088801066CC808A622C2919384700864D411C8D98790C0000E2000004000000000400000800000
0000000000000000'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-cyano-3-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]pro
p-2-enamide"
    },
    {
      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 "2-cyano-3-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]-2-
propenamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-cyano-3-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]pro
p-2-enamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-cyano-3-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]pro
p-2-enamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-cyano-3-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]acr
ylamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C17H11F3N2O2/c18-17(19,20)13-2-1-3-14(9-13)22-16(24
)12(10-21)8-11-4-6-15(23)7-5-11/h1-9,23H,(H,22,24)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "JSQVYMTUGXCMGY-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 39, 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 { 332077262, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C17H11F3N2O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 33227665, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=CC(=C1)NC(=O)C(=CC2=CC=C(C=C2)O)C#N)C(F)(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=CC(=C1)NC(=O)C(=CC2=CC=C(C=C2)O)C#N)C(F)(F)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 { 731, 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 { 332077262, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 7
  }
}