PC-Compound ::= {
  id {
    id cid 49789486
  },
  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,
      45,
      46,
      47,
      48
    },
    element {
      cl,
      o,
      o,
      o,
      o,
      n,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      11,
      11,
      12,
      13,
      14,
      14,
      15,
      15,
      17,
      18,
      18,
      19,
      20,
      20,
      21,
      22,
      22,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      26,
      27,
      27,
      27,
      28,
      28,
      28
    },
    aid2 {
      19,
      13,
      25,
      17,
      27,
      23,
      28,
      16,
      8,
      11,
      31,
      14,
      16,
      32,
      10,
      10,
      13,
      15,
      12,
      12,
      16,
      29,
      18,
      17,
      20,
      19,
      30,
      22,
      21,
      33,
      21,
      24,
      34,
      35,
      23,
      36,
      24,
      37,
      26,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
        45,
        46,
        47,
        48
      },
      conformers {
        {
          x {
            { 63262, 10, -4 },
            { 79532, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 46551, 10, -4 },
            { 45981, 10, -4 },
            { 49641, 10, -4 },
            { 65519, 10, -4 },
            { 59641, 10, -4 },
            { 54641, 10, -4 },
            { 62731, 10, -4 },
            { 75464, 10, -4 },
            { 45981, 10, -4 },
            { 61452, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 81342, 10, -4 },
            { 67329, 10, -4 },
            { 54641, 10, -4 },
            { 77275, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 89477, 10, -4 },
            { 93544, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 68628, 10, -4 },
            { 55286, 10, -4 },
            { 40654, 10, -4 },
            { 40611, 10, -4 },
            { 87508, 10, -4 },
            { 6001, 10, -3 },
            { 80919, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 95492, 10, -4 },
            { 89044, 10, -4 },
            { 8788, 10, -3 },
            { 96066, 10, -4 },
            { 99208, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 51541, 10, -4 },
            { 6001, 10, -3 },
            { 57741, 10, -4 }
          },
          y {
            { 5492, 10, -3 },
            { 18378, 10, -4 },
            { -1992, 10, -3 },
            { -4992, 10, -3 },
            { -992, 10, -3 },
            { 10958, 10, -4 },
            { -992, 10, -3 },
            { 20469, 10, -4 },
            { 28559, 10, -4 },
            { 20469, 10, -4 },
            { 508, 10, -3 },
            { 10958, 10, -4 },
            { 27514, 10, -4 },
            { -1992, 10, -3 },
            { 37694, 10, -4 },
            { -492, 10, -3 },
            { -2492, 10, -3 },
            { 35604, 10, -4 },
            { 45784, 10, -4 },
            { -2492, 10, -3 },
            { 44739, 10, -4 },
            { -3492, 10, -3 },
            { -3992, 10, -3 },
            { -3492, 10, -3 },
            { 17333, 10, -4 },
            { 8197, 10, -4 },
            { -2492, 10, -3 },
            { -5492, 10, -3 },
            { 9042, 10, -4 },
            { 38342, 10, -4 },
            { 9042, 10, -4 },
            { -682, 10, -3 },
            { 34956, 10, -4 },
            { -2182, 10, -3 },
            { 49755, 10, -4 },
            { -3802, 10, -3 },
            { -3802, 10, -3 },
            { 18833, 10, -4 },
            { 23518, 10, -4 },
            { 5676, 10, -4 },
            { 2533, 10, -4 },
            { 10719, 10, -4 },
            { -1955, 10, -3 },
            { -2802, 10, -3 },
            { -30289, 10, -4 },
            { -60289, 10, -4 },
            { -5802, 10, -3 },
            { -4955, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              8,
              9,
              9,
              10,
              11,
              13,
              14,
              14,
              15,
              17,
              18,
              19,
              20,
              22,
              23
            },
            aid2 {
              8,
              11,
              10,
              13,
              15,
              12,
              12,
              18,
              17,
              20,
              19,
              22,
              21,
              21,
              24,
              23,
              24
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.09.21"
      },
      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 { 512, 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 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 7
    },
    {
      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 '00000371E07B3800040000000000000000000000000160000000306000
00000000000001D000001E02180000000C0EA19E2232C692E30400AA0325725000920C00272700
18B921B76ED80E67B2C5F7DB97BD28E7DC15D8E987BCF8AD8E006000280008100000C000500010
2000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-(5-chloro-2-ethoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-pyra
zole-5-carboxamide"
    },
    {
      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 "3-(5-chloro-2-ethoxyphenyl)-N-(2,4-dimethoxyphenyl)-1H-pyraz
ole-5-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-(5-chloro-2-ethoxyphenyl)-N-(2,4-dimethoxyphenyl)-1H-pyraz
ole-5-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-(5-chloranyl-2-ethoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-p
yrazole-5-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-(5-chloro-2-ethoxy-phenyl)-N-(2,4-dimethoxyphenyl)-1H-pyra
zole-5-carboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C20H20ClN3O4/c1-4-28-18-8-5-12(21)9-14(18)16-11-17(
24-23-16)20(25)22-15-7-6-13(26-2)10-19(15)27-3/h5-11H,4H2,1-3H3,(H,22,25)(H,23
,24)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "NPKCIYZSCRKKBK-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 { 4, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 401114234, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C20H20ClN3O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 4018435, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCOC1=C(C=C(C=C1)Cl)C2=NNC(=C2)C(=O)NC3=C(C=C(C=C3)OC)OC"
    },
    {
      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 { 855, 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 { 401114234, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    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 7
  }
}