PC-Compound ::= {
  id {
    id cid 4791343
  },
  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
    },
    element {
      cl,
      o,
      o,
      n,
      n,
      n,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      20,
      20,
      20,
      21,
      21,
      22,
      22
    },
    aid2 {
      18,
      13,
      19,
      5,
      7,
      10,
      12,
      13,
      19,
      27,
      8,
      12,
      19,
      20,
      32,
      13,
      23,
      24,
      12,
      14,
      15,
      16,
      25,
      17,
      26,
      18,
      28,
      18,
      29,
      21,
      30,
      31,
      22,
      33,
      34,
      35
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 40665, 10, -4 },
            { 438, 10, -2 },
            { 41989, 10, -4 },
            { 35665, 10, -4 },
            { 32575, 10, -4 },
            { 27976, 10, -4 },
            { 45665, 10, -4 },
            { 48755, 10, -4 },
            { 26166, 10, -4 },
            { 29787, 10, -4 },
            { 40665, 10, -4 },
            { 40665, 10, -4 },
            { 33854, 10, -4 },
            { 32005, 10, -4 },
            { 49325, 10, -4 },
            { 32005, 10, -4 },
            { 49325, 10, -4 },
            { 40665, 10, -4 },
            { 32044, 10, -4 },
            { 30233, 10, -4 },
            { 24356, 10, -4 },
            { 28423, 10, -4 },
            { 24647, 10, -4 },
            { 2548, 10, -3 },
            { 26635, 10, -4 },
            { 54694, 10, -4 },
            { 2181, 10, -3 },
            { 26635, 10, -4 },
            { 54694, 10, -4 },
            { 35373, 10, -4 },
            { 3454, 10, -3 },
            { 2, 10, 0 },
            { 1819, 10, -3 },
            { 34589, 10, -4 },
            { 24779, 10, -4 }
          },
          y {
            { -62146, 10, -4 },
            { 11514, 10, -4 },
            { 28739, 10, -4 },
            { -6757, 10, -4 },
            { -16268, 10, -4 },
            { 18559, 10, -4 },
            { -6757, 10, -4 },
            { -16268, 10, -4 },
            { 35784, 10, -4 },
            { 1333, 10, -4 },
            { -32146, 10, -4 },
            { -22146, 10, -4 },
            { 10469, 10, -4 },
            { -37146, 10, -4 },
            { -37146, 10, -4 },
            { -47146, 10, -4 },
            { -47146, 10, -4 },
            { -52146, 10, -4 },
            { 27694, 10, -4 },
            { 4492, 10, -3 },
            { 5301, 10, -3 },
            { 62146, 10, -4 },
            { 48, 10, -2 },
            { -3127, 10, -4 },
            { -34046, 10, -4 },
            { -34046, 10, -4 },
            { 17911, 10, -4 },
            { -50245, 10, -4 },
            { -50245, 10, -4 },
            { 41453, 10, -4 },
            { 4938, 10, -3 },
            { 35136, 10, -4 },
            { 52362, 10, -4 },
            { 62794, 10, -4 },
            { 67161, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              4,
              4,
              5,
              7,
              8,
              11,
              11,
              14,
              15,
              16,
              17
            },
            aid2 {
              5,
              7,
              12,
              8,
              12,
              14,
              15,
              16,
              17,
              18,
              18
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 413, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C073B000040000000000000000000000000160000000300000
00000000000001C000001E02180000000C02C19B24311086C00000AA0223723000920002208500
1C88A0A806988860A2819311902000689F220888071080000E0400000000000000080000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(allylcarbamoyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetam
ide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[5-(4-chlorophenyl)-2-tetrazolyl]-N-[oxo-(prop-2-enylamino
)methyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(prop-2-enylcarbamoyl)
acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-[5-(4-chlorophenyl)-1,2,3,4-tetrazol-2-yl]-N-(prop-2-enylc
arbamoyl)ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(allylcarbamoyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetam
ide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H13ClN6O2/c1-2-7-15-13(22)16-11(21)8-20-18-12(17
-19-20)9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H2,15,16,21,22)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "ACHWDFVJNCLYJD-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 27, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 320078851, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H13ClN6O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 32073432, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C=CCNC(=O)NC(=O)CN1N=C(N=N1)C2=CC=C(C=C2)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C=CCNC(=O)NC(=O)CN1N=C(N=N1)C2=CC=C(C=C2)Cl"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 102, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 320078851, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 5
  }
}