PC-Compound ::= {
  id {
    id cid 4467155
  },
  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
    },
    element {
      i,
      cl,
      cl,
      o,
      o,
      n,
      n,
      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,
      4,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      13,
      14,
      14,
      14,
      16,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22
    },
    aid2 {
      12,
      16,
      17,
      11,
      22,
      15,
      7,
      15,
      29,
      18,
      9,
      10,
      15,
      12,
      23,
      13,
      24,
      12,
      13,
      25,
      16,
      17,
      18,
      19,
      20,
      26,
      21,
      27,
      21,
      28,
      30,
      31,
      32,
      33
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop -1,
      lbottom 6,
      right 18,
      rtop 14,
      rbottom 26,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 68671, 10, -4 },
            { 40611, 10, -4 },
            { 5135, 10, -3 },
            { 54641, 10, -4 },
            { 42881, 10, -4 },
            { 5135, 10, -3 },
            { 49081, 10, -4 }
          },
          y {
            { -325, 10, -2 },
            { 275, 10, -2 },
            { 275, 10, -2 },
            { -425, 10, -2 },
            { 25, 10, -2 },
            { 25, 10, -2 },
            { 125, 10, -2 },
            { -125, 10, -2 },
            { -175, 10, -2 },
            { -175, 10, -2 },
            { -325, 10, -2 },
            { -275, 10, -2 },
            { -275, 10, -2 },
            { 275, 10, -2 },
            { -25, 10, -2 },
            { 325, 10, -2 },
            { 325, 10, -2 },
            { 175, 10, -2 },
            { 425, 10, -2 },
            { 425, 10, -2 },
            { 475, 10, -2 },
            { -475, 10, -2 },
            { -144, 10, -2 },
            { -144, 10, -2 },
            { -306, 10, -2 },
            { 144, 10, -2 },
            { 456, 10, -2 },
            { 456, 10, -2 },
            { -6, 10, -2 },
            { 537, 10, -2 },
            { -52869, 10, -4 },
            { -506, 10, -2 },
            { -42131, 10, -4 }
          },
          style {
            annotation {
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              8,
              8,
              9,
              10,
              11,
              11,
              14,
              14,
              16,
              17,
              19,
              20
            },
            aid2 {
              18,
              9,
              10,
              12,
              13,
              12,
              13,
              16,
              17,
              19,
              20,
              21,
              21
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 401, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0733000060200000000000000000000000000000000306000
000000000000014000001E02380000000C06C39826320680620400A80231731000920800242500
1A8801260ED80C263285B71B80312064C81108A98798DC00CE2000000000810000400000000102
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[(2,6-dichlorophenyl)methyleneamino]-3-iodo-4-methoxy-benz
amide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[(2,6-dichlorophenyl)methylideneamino]-3-iodo-4-methoxyben
zamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[(2,6-dichlorophenyl)methylideneamino]-3-iodo-4-methoxyben
zamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[[2,6-bis(chloranyl)phenyl]methylideneamino]-3-iodanyl-4-m
ethoxy-benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[(2,6-dichlorobenzylidene)amino]-3-iodo-4-methoxy-benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C15H11Cl2IN2O2/c1-22-14-6-5-9(7-13(14)18)15(21)20-1
9-8-10-11(16)3-2-4-12(10)17/h2-8H,1H3,(H,20,21)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "AGTGWUNZXDIILB-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 47, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 447924231, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H11Cl2IN2O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 44907051, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC1=C(C=C(C=C1)C(=O)NN=CC2=C(C=CC=C2Cl)Cl)I"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC1=C(C=C(C=C1)C(=O)NN=CC2=C(C=CC=C2Cl)Cl)I"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 507, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 447924231, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 2
  }
}