PC-Compound ::= {
  id {
    id cid 1664319
  },
  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,
      41,
      42,
      43,
      44
    },
    element {
      cl,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      11,
      11,
      12,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      27,
      27,
      27
    },
    aid2 {
      13,
      10,
      12,
      26,
      27,
      26,
      9,
      10,
      12,
      8,
      11,
      28,
      10,
      13,
      15,
      19,
      16,
      18,
      13,
      16,
      17,
      22,
      21,
      26,
      29,
      20,
      24,
      20,
      30,
      23,
      31,
      32,
      25,
      33,
      34,
      35,
      36,
      25,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44
    },
    order {
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  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,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 56013, 10, -4 },
            { 75697, 10, -4 },
            { 42619, 10, -4 },
            { 29848, 10, -4 },
            { 32856, 10, -4 },
            { 58204, 10, -4 },
            { 76456, 10, -4 },
            { 68166, 10, -4 },
            { 54784, 10, -4 },
            { 67817, 10, -4 },
            { 75759, 10, -4 },
            { 52613, 10, -4 },
            { 58769, 10, -4 },
            { 83352, 10, -4 },
            { 46124, 10, -4 },
            { 84049, 10, -4 },
            { 74364, 10, -4 },
            { 66771, 10, -4 },
            { 63444, 10, -4 },
            { 66073, 10, -4 },
            { 46124, 10, -4 },
            { 91642, 10, -4 },
            { 63444, 10, -4 },
            { 73666, 10, -4 },
            { 54784, 10, -4 },
            { 36276, 10, -4 },
            { 2, 10, 0 },
            { 82029, 10, -4 },
            { 89622, 10, -4 },
            { 61631, 10, -4 },
            { 68814, 10, -4 },
            { 60501, 10, -4 },
            { 40755, 10, -4 },
            { 95109, 10, -4 },
            { 96782, 10, -4 },
            { 88175, 10, -4 },
            { 68814, 10, -4 },
            { 79851, 10, -4 },
            { 73234, 10, -4 },
            { 67481, 10, -4 },
            { 54784, 10, -4 },
            { 21076, 10, -4 },
            { 13894, 10, -4 },
            { 18924, 10, -4 }
          },
          y {
            { 11359, 10, -4 },
            { -17824, 10, -4 },
            { -5785, 10, -4 },
            { -34744, 10, -4 },
            { -17687, 10, -4 },
            { -14424, 10, -4 },
            { 3918, 10, -4 },
            { -1674, 10, -4 },
            { -23821, 10, -4 },
            { -11668, 10, -4 },
            { 13894, 10, -4 },
            { -6134, 10, -4 },
            { 1747, 10, -4 },
            { 29462, 10, -4 },
            { -28821, 10, -4 },
            { 19486, 10, -4 },
            { 33845, 10, -4 },
            { 18278, 10, -4 },
            { -28821, 10, -4 },
            { 28253, 10, -4 },
            { -38821, 10, -4 },
            { 35053, 10, -4 },
            { -38821, 10, -4 },
            { 43821, 10, -4 },
            { -43821, 10, -4 },
            { -27084, 10, -4 },
            { -33008, 10, -4 },
            { 12, 10, -2 },
            { 16768, 10, -4 },
            { 14811, 10, -4 },
            { -25721, 10, -4 },
            { 30971, 10, -4 },
            { -41921, 10, -4 },
            { 29913, 10, -4 },
            { 3852, 10, -3 },
            { 40194, 10, -4 },
            { -41921, 10, -4 },
            { 44253, 10, -4 },
            { 50006, 10, -4 },
            { 43388, 10, -4 },
            { -50021, 10, -4 },
            { -26902, 10, -4 },
            { -31932, 10, -4 },
            { -39114, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              11,
              11,
              14,
              14,
              15,
              17,
              18,
              19,
              21,
              23
            },
            aid2 {
              15,
              19,
              16,
              18,
              16,
              17,
              21,
              20,
              20,
              23,
              25,
              25
            }
          }
        }
      }
    }
  },
  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 { 662, 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 5
    },
    {
      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 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 '00000371E07B3800040000000000000000000000000100000000306000
000000000000014000001E02100000000C0A81980232C883C00400880225D25800820000250200
088801806CC848663AC0B5B9D4318866D421C8E9C798C8A08E8800004000120000100000800024
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 "methyl
 2-[3-chloro-4-(3,4-dimethylanilino)-2,5-dioxo-pyrrol-1-yl]benzoate"
    },
    {
      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-[3-chloro-4-(3,4-dimethylanilino)-2,5-dioxo-1-pyrrolyl]ben
zoic acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "methyl
 2-[3-chloro-4-(3,4-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "methyl
 2-[3-chloranyl-4-[(3,4-dimethylphenyl)amino]-2,5-bis(oxidanylidene)pyrrol-1-y
l]benzoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[3-chloro-4-(3,4-dimethylanilino)-2,5-diketo-3-pyrrolin-1-
yl]benzoic acid methyl 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/C20H17ClN2O4/c1-11-8-9-13(10-12(11)2)22-17-16(21)18
(24)23(19(17)25)15-7-5-4-6-14(15)20(26)27-3/h4-10,22H,1-3H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "GAAJQRRMWRADDG-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 42, 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 { 384087685, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C20H17ClN2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 38481298, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=C(C=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC=CC=C3C(=O)OC)Cl)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=C(C=C(C=C1)NC2=C(C(=O)N(C2=O)C3=CC=CC=C3C(=O)OC)Cl)C"
    },
    {
      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 { 757, 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 { 384087685, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}