PC-Compound ::= {
  id {
    id cid 48211
  },
  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,
      cl,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 5,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      3,
      3,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      16,
      17,
      17,
      17
    },
    aid2 {
      15,
      10,
      16,
      10,
      8,
      23,
      24,
      25,
      7,
      9,
      10,
      18,
      8,
      19,
      20,
      21,
      22,
      11,
      12,
      13,
      26,
      14,
      27,
      15,
      28,
      15,
      29,
      17,
      30,
      31,
      32,
      33,
      34
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 9,
      bottom 10,
      below 18,
      parity any,
      type tetrahedral
    }
  },
  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 {
            { 4769, 10, -3 },
            { 0, 10, 0 },
            { 5635, 10, -3 },
            { 6501, 10, -3 },
            { 30369, 10, -4 },
            { 4769, 10, -3 },
            { 3903, 10, -3 },
            { 3903, 10, -3 },
            { 4769, 10, -3 },
            { 5635, 10, -3 },
            { 3903, 10, -3 },
            { 5635, 10, -3 },
            { 3903, 10, -3 },
            { 5635, 10, -3 },
            { 4769, 10, -3 },
            { 6501, 10, -3 },
            { 6501, 10, -3 },
            { 4769, 10, -3 },
            { 32924, 10, -4 },
            { 36909, 10, -4 },
            { 45135, 10, -4 },
            { 4115, 10, -3 },
            { 25, 10, -1 },
            { 33469, 10, -4 },
            { 27269, 10, -4 },
            { 3366, 10, -3 },
            { 6172, 10, -3 },
            { 3366, 10, -3 },
            { 6172, 10, -3 },
            { 67131, 10, -4 },
            { 71116, 10, -4 },
            { 7121, 10, -3 },
            { 6501, 10, -3 },
            { 5881, 10, -3 }
          },
          y {
            { 0, 10, 0 },
            { 356, 10, -2 },
            { 55, 10, -1 },
            { 4, 10, 0 },
            { 6, 10, 0 },
            { 4, 10, 0 },
            { 45, 10, -1 },
            { 55, 10, -1 },
            { 3, 10, 0 },
            { 45, 10, -1 },
            { 25, 10, -1 },
            { 25, 10, -1 },
            { 15, 10, -1 },
            { 15, 10, -1 },
            { 1, 10, 0 },
            { 6, 10, 0 },
            { 7, 10, 0 },
            { 462, 10, -2 },
            { 46077, 10, -4 },
            { 39174, 10, -4 },
            { 53923, 10, -4 },
            { 60826, 10, -4 },
            { 631, 10, -2 },
            { 65369, 10, -4 },
            { 54631, 10, -4 },
            { 281, 10, -2 },
            { 281, 10, -2 },
            { 119, 10, -2 },
            { 119, 10, -2 },
            { 54174, 10, -4 },
            { 61077, 10, -4 },
            { 7, 10, 0 },
            { 762, 10, -2 },
            { 7, 10, 0 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              9,
              9,
              11,
              12,
              13,
              14
            },
            aid2 {
              7,
              11,
              12,
              13,
              14,
              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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 215, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E0723000060000000000000000000000000000000000300000
000000000000010000001E02100000000D02E19826320880400400880220D20800020000200500
08888100028808203281971082200024D001088807BCC8E08E8400000000000000080000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-(4-chlorophenyl)-4-ethoxy-4-oxo-butyl]ammonium;chloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-(4-chlorophenyl)-4-ethoxy-4-oxobutyl]ammonium;chloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-(4-chlorophenyl)-4-ethoxy-4-oxobutyl]azanium;chloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-(4-chlorophenyl)-4-ethoxy-4-oxidanylidene-butyl]azanium;c
hloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-(4-chlorophenyl)-4-ethoxy-4-keto-butyl]ammonium;chloride"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C12H16ClNO2.ClH/c1-2-16-12(15)11(7-8-14)9-3-5-10(13
)6-4-9;/h3-6,11H,2,7-8,14H2,1H3;1H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "CUBDJBJBQYDLCJ-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 277063634, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C12H17Cl2NO2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 27817488, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCOC(=O)C(CC[NH3+])C1=CC=C(C=C1)Cl.[Cl-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCOC(=O)C(CC[NH3+])C1=CC=C(C=C1)Cl.[Cl-]"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 539, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 277063634, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 1
  }
}