PC-Compound ::= {
  id {
    id cid 220693
  },
  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
    },
    element {
      cl,
      o,
      o,
      o,
      n,
      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,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      15,
      16,
      16,
      16
    },
    aid2 {
      12,
      10,
      17,
      27,
      17,
      7,
      11,
      18,
      7,
      8,
      10,
      12,
      13,
      16,
      10,
      11,
      15,
      17,
      14,
      14,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26
    },
    order {
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 68834, 10, -4 },
            { 5135, 10, -3 },
            { 25369, 10, -4 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 6895, 10, -3 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 6895, 10, -3 },
            { 7801, 10, -3 },
            { 7801, 10, -3 },
            { 3403, 10, -3 },
            { 68834, 10, -4 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 83368, 10, -4 },
            { 83368, 10, -4 },
            { 3713, 10, -3 },
            { 2866, 10, -3 },
            { 3093, 10, -3 },
            { 75034, 10, -4 },
            { 68762, 10, -4 },
            { 62635, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -20346, 10, -4 },
            { 2, 10, 0 },
            { -5, 10, -1 },
            { -2, 10, 0 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { -5, 10, -1 },
            { 10347, 10, -4 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -5, 10, -1 },
            { -10347, 10, -4 },
            { 5208, 10, -4 },
            { -5208, 10, -4 },
            { 1, 10, 0 },
            { 20346, 10, -4 },
            { -1, 10, 0 },
            { -162, 10, -2 },
            { 8329, 10, -4 },
            { -8329, 10, -4 },
            { 15369, 10, -4 },
            { 131, 10, -2 },
            { 4631, 10, -4 },
            { 20418, 10, -4 },
            { 26546, 10, -4 },
            { 20274, 10, -4 },
            { -81, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              6,
              6,
              6,
              7,
              8,
              9,
              9,
              12,
              13
            },
            aid2 {
              7,
              11,
              7,
              8,
              10,
              12,
              13,
              10,
              11,
              14,
              14
            }
          }
        }
      }
    }
  },
  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 { 405, 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 4
    },
    {
      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 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0723000040000000000000000000000000000000000304000
000000000000810000001E02100800000C0E81982032C882C002008802A4D24800820000250500
0888018046C80A243AC197B1C43188608000D8D9471888808E8400006000120010080000C00024
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 "8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid"
    },
    {
      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 "8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "8-chloro-3,5-dimethyl-4-oxo-1H-quinoline-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "8-chloranyl-3,5-dimethyl-4-oxidanylidene-1H-quinoline-2-carb
oxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "8-chloro-4-keto-3,5-dimethyl-1H-quinoline-2-carboxylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C12H10ClNO3/c1-5-3-4-7(13)10-8(5)11(15)6(2)9(14-10)
12(16)17/h3-4H,1-2H3,(H,14,15)(H,16,17)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "BOALKSKGGTXISG-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 { 27, 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 { 251034921, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C12H10ClNO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 2516657, 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=C2C(=C(C=C1)Cl)NC(=C(C2=O)C)C(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=C2C(=C(C=C1)Cl)NC(=C(C2=O)C)C(=O)O"
    },
    {
      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 { 664, 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 { 251034921, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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
  }
}