PC-Compound ::= {
  id {
    id cid 4791290
  },
  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
    },
    element {
      cl,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      13,
      14,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19
    },
    aid2 {
      11,
      5,
      13,
      12,
      6,
      12,
      21,
      14,
      7,
      11,
      10,
      16,
      12,
      13,
      14,
      10,
      15,
      17,
      20,
      15,
      18,
      19,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 50981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 40981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54071, 10, -4 },
            { 37891, 10, -4 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 63582, 10, -4 },
            { 2838, 10, -3 },
            { 23291, 10, -4 },
            { 31951, 10, -4 },
            { 5135, 10, -3 },
            { 231, 10, -2 },
            { 14631, 10, -4 },
            { 169, 10, -2 },
            { 3112, 10, -3 },
            { 3732, 10, -3 },
            { 4352, 10, -3 },
            { 61666, 10, -4 },
            { 69478, 10, -4 },
            { 65497, 10, -4 },
            { 26464, 10, -4 },
            { 22484, 10, -4 },
            { 30296, 10, -4 }
          },
          y {
            { -5194, 10, -4 },
            { 35194, 10, -4 },
            { 4806, 10, -4 },
            { 4806, 10, -4 },
            { 35194, 10, -4 },
            { -5194, 10, -4 },
            { -10194, 10, -4 },
            { 19806, 10, -4 },
            { -25194, 10, -4 },
            { -20194, 10, -4 },
            { -10194, 10, -4 },
            { 9806, 10, -4 },
            { 25684, 10, -4 },
            { 25684, 10, -4 },
            { -20194, 10, -4 },
            { -5194, 10, -4 },
            { -35194, 10, -4 },
            { 22594, 10, -4 },
            { 22594, 10, -4 },
            { -23294, 10, -4 },
            { 7906, 10, -4 },
            { -23294, 10, -4 },
            { 175, 10, -4 },
            { -2094, 10, -4 },
            { -10564, 10, -4 },
            { -35194, 10, -4 },
            { -41394, 10, -4 },
            { -35194, 10, -4 },
            { 16697, 10, -4 },
            { 20678, 10, -4 },
            { 2849, 10, -3 },
            { 2849, 10, -3 },
            { 20678, 10, -4 },
            { 16697, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              5,
              6,
              6,
              7,
              8,
              8,
              9,
              9,
              11
            },
            aid2 {
              5,
              13,
              14,
              7,
              11,
              10,
              13,
              14,
              10,
              15,
              15
            }
          }
        }
      }
    }
  },
  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 { 339, 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 3
    },
    {
      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 2
    },
    {
      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 '00000371C0733000040000000000000000000000000160000000300000
00000000000001C000001E02140000000C0E819E2032C492D00000A903A5725200820000252500
209821344EDA08263EC9D393C431C866A418C8C9471080400E0800022000020010100004400004
0020000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-chloro-4,6-dimethyl-phenyl)-3,5-dimethyl-isoxazole-4-ca
rboxamide"
    },
    {
      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 "N-(2-chloro-4,6-dimethylphenyl)-3,5-dimethyl-4-isoxazolecarb
oxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-chloro-4,6-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-c
arboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-chloranyl-4,6-dimethyl-phenyl)-3,5-dimethyl-1,2-oxazole
-4-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-(2-chloro-4,6-dimethyl-phenyl)-3,5-dimethyl-isoxazole-4-ca
rboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H15ClN2O2/c1-7-5-8(2)13(11(15)6-7)16-14(18)12-9(
3)17-19-10(12)4/h5-6H,1-4H3,(H,16,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "MUZWNQFOALKUPJ-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 { 34, 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 { 278082205, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H15ClN2O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 2787341, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC(=C(C(=C1)Cl)NC(=O)C2=C(ON=C2C)C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC(=C(C(=C1)Cl)NC(=O)C2=C(ON=C2C)C)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 { 551, 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 { 278082205, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    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 2
  }
}