PC-Compound ::= {
  id {
    id cid 49843203
  },
  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
    },
    element {
      cl,
      cl,
      cl,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      14,
      14,
      15,
      15,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21
    },
    aid2 {
      11,
      12,
      16,
      9,
      10,
      13,
      7,
      13,
      26,
      18,
      27,
      17,
      21,
      11,
      12,
      13,
      22,
      23,
      14,
      15,
      16,
      24,
      16,
      25,
      18,
      19,
      28,
      20,
      29,
      21,
      30,
      31
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 17,
      ltop 8,
      lbottom 19,
      right 18,
      rtop 7,
      rbottom 28,
      parity same,
      type planar
    }
  },
  coords {
    {
      type {
        twod,
        submitted
      },
      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
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 55211, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 71391, 10, -4 },
            { 68301, 10, -4 },
            { 58301, 10, -4 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 6001, 10, -3 },
            { 49272, 10, -4 },
            { 68671, 10, -4 },
            { 77288, 10, -4 },
            { 71946, 10, -4 },
            { 54657, 10, -4 }
          },
          y {
            { -20194, 10, -4 },
            { -20194, 10, -4 },
            { -50194, 10, -4 },
            { -10194, 10, -4 },
            { 9806, 10, -4 },
            { 9806, 10, -4 },
            { 19806, 10, -4 },
            { 40684, 10, -4 },
            { -20194, 10, -4 },
            { -5194, 10, -4 },
            { -25194, 10, -4 },
            { -25194, 10, -4 },
            { 4806, 10, -4 },
            { -35194, 10, -4 },
            { -35194, 10, -4 },
            { -40194, 10, -4 },
            { 34806, 10, -4 },
            { 24806, 10, -4 },
            { 40684, 10, -4 },
            { 50194, 10, -4 },
            { 50194, 10, -4 },
            { -1102, 10, -3 },
            { -4118, 10, -4 },
            { -38294, 10, -4 },
            { -38294, 10, -4 },
            { 6706, 10, -4 },
            { 22906, 10, -4 },
            { 21706, 10, -4 },
            { 38768, 10, -4 },
            { 5521, 10, -3 },
            { 5521, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              11,
              12,
              14,
              15
            },
            aid2 {
              11,
              12,
              14,
              15,
              16,
              16
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 3465964, 10, -4 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 34498386, 10, -5 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 34498386, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value sval "C13H10Cl3N3O2"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "InChI=1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20
)19-18-6-9-2-1-3-17-9/h1-6,18H,7H2,(H,19,20)/b9-6-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "SZYDKEIZVCSYNB-TWGQIWQCSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.04.04"
      },
      value fval { 33, 10, -1 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "C1=CC(=CNNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)N=C1"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "C1=C/C(=C/NNC(=O)COC2=C(C=C(C=C2Cl)Cl)Cl)/N=C1"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "N
'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "N
'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "N
'-[(Z)-2-pyrrolylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "N
'-[(Z)-pyrrol-2-ylidenemethyl]-2-(2,4,6-trichlorophenoxy)acetohydrazide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "N
'-[(Z)-pyrrol-2-ylidenemethyl]-2-[2,4,6-tris(chloranyl)phenoxy]ethanehydrazide"
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 5
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 456, 10, 0 }
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 627, 10, -1 }
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value binary '00000371C0733000060000000000000000000000000100000000300000
000000000000010000001E0218000000080EE19026300682620400A80035775402820800202742
1AA880540B980E262385331E833820A4D01108A807804000000020000000800800004000000100
1000000000000000'H
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 7
  }
}