PC-Compound ::= {
  id {
    id cid 71777
  },
  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 {
      cl,
      cl,
      f,
      f,
      f,
      f,
      f,
      f,
      f,
      f,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      11,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      18,
      18,
      19,
      19,
      21,
      22,
      22,
      24,
      26,
      26,
      26,
      28,
      29,
      30,
      30,
      31,
      31,
      32
    },
    aid2 {
      21,
      23,
      16,
      17,
      17,
      20,
      20,
      20,
      28,
      29,
      17,
      18,
      25,
      27,
      19,
      25,
      36,
      25,
      27,
      37,
      17,
      20,
      33,
      21,
      22,
      23,
      24,
      24,
      23,
      34,
      35,
      27,
      28,
      29,
      30,
      31,
      32,
      38,
      32,
      39,
      40
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 16,
      above 3,
      top 17,
      bottom 20,
      below 33,
      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 {
            { 64641, 10, -4 },
            { 3, 10, 0 },
            { 2134, 10, -3 },
            { 4366, 10, -3 },
            { 3366, 10, -3 },
            { 3, 10, 0 },
            { 2, 10, 0 },
            { 4, 10, 0 },
            { 81962, 10, -4 },
            { 4732, 10, -3 },
            { 4732, 10, -3 },
            { 64641, 10, -4 },
            { 73301, 10, -4 },
            { 4732, 10, -3 },
            { 55981, 10, -4 },
            { 3, 10, 0 },
            { 3866, 10, -3 },
            { 4732, 10, -3 },
            { 4732, 10, -3 },
            { 3, 10, 0 },
            { 55981, 10, -4 },
            { 3866, 10, -3 },
            { 3866, 10, -3 },
            { 55981, 10, -4 },
            { 55981, 10, -4 },
            { 64641, 10, -4 },
            { 64641, 10, -4 },
            { 73301, 10, -4 },
            { 55981, 10, -4 },
            { 73301, 10, -4 },
            { 55981, 10, -4 },
            { 64641, 10, -4 },
            { 3, 10, 0 },
            { 33291, 10, -4 },
            { 6135, 10, -3 },
            { 41951, 10, -4 },
            { 50611, 10, -4 },
            { 78671, 10, -4 },
            { 50611, 10, -4 },
            { 64641, 10, -4 }
          },
          y {
            { -2, 10, 0 },
            { 0, 10, 0 },
            { -35, 10, -1 },
            { -4366, 10, -3 },
            { -2634, 10, -3 },
            { -6, 10, 0 },
            { -5, 10, 0 },
            { -5, 10, 0 },
            { 4, 10, 0 },
            { 4, 10, 0 },
            { -3, 10, 0 },
            { 1, 10, 0 },
            { 25, 10, -1 },
            { 1, 10, 0 },
            { 25, 10, -1 },
            { -4, 10, 0 },
            { -35, 10, -1 },
            { -2, 10, 0 },
            { 0, 10, 0 },
            { -5, 10, 0 },
            { -15, 10, -1 },
            { -15, 10, -1 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { 15, 10, -1 },
            { 4, 10, 0 },
            { 3, 10, 0 },
            { 45, 10, -1 },
            { 45, 10, -1 },
            { 55, 10, -1 },
            { 55, 10, -1 },
            { 6, 10, 0 },
            { -338, 10, -2 },
            { -181, 10, -2 },
            { -19, 10, -2 },
            { 131, 10, -2 },
            { 281, 10, -2 },
            { 581, 10, -2 },
            { 581, 10, -2 },
            { 662, 10, -2 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              16,
              18,
              18,
              19,
              19,
              21,
              22,
              26,
              26,
              28,
              29,
              30,
              31
            },
            aid2 {
              3,
              21,
              22,
              23,
              24,
              24,
              23,
              28,
              29,
              30,
              31,
              32,
              32
            }
          }
        }
      }
    }
  },
  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 { 677, 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 11
    },
    {
      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 5
    },
    {
      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 '00000371C07B31C0060000000000000000000000000000000000306000
000000000000014000001F02100000000C0E81983831C682C00400880225525000820800252740
088801066FC88C2633C5B79BC63928ECD53348E927B8C8008E0040100102000810008020020400
1020000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]car
bamoyl]-2,6-difluoro-benzamide"
    },
    {
      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 "N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)anilino]-o
xomethyl]-2,6-difluorobenzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]car
bamoyl]-2,6-difluorobenzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[[2,5-bis(chloranyl)-4-[1,1,2,3,3,3-hexakis(fluoranyl)prop
oxy]phenyl]carbamoyl]-2,6-bis(fluoranyl)benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]car
bamoyl]-2,6-difluoro-benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,2
4)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30
,31)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "PWPJGUXAGUPAHP-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 64, 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 { 509978423, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C17H8Cl2F8N2O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 511150246, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F
)(F)F)Cl)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(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F
)(F)F)Cl)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 { 674, 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 { 509978423, 10, -6 }
    }
  },
  count {
    heavy-atom 32,
    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 5
  }
}