PC-Compound ::= {
  id {
    id cid 3033985
  },
  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,
      o,
      n,
      n,
      n,
      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
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 7,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      11,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23
    },
    aid2 {
      19,
      12,
      7,
      7,
      11,
      12,
      25,
      9,
      10,
      17,
      10,
      11,
      14,
      12,
      16,
      24,
      13,
      15,
      19,
      20,
      17,
      26,
      18,
      27,
      28,
      29,
      30,
      18,
      31,
      21,
      22,
      32,
      23,
      33,
      23,
      34,
      35
    },
    order {
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 6,
      top 16,
      bottom 12,
      below 24,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      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 {
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          y {
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          z {
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          },
          data {
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              },
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            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 911553, 10, -4 }
            },
            {
              urn {
                label "Feature",
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              },
              value fval { 45764, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
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            },
            {
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                label "Shape",
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                source "openeye.com",
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              },
              value fvec {
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            {
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                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 962626, 10, -3 }
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            {
              urn {
                label "Shape",
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      data {
        {
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        {
          urn {
            label "Diverse Conformer",
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            datatype uintvec,
            release "2010.05.05"
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "19 0.18",
        "2 -0.57",
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        "21 -0.15",
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        "25 0.37",
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        "3 -0.52",
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        "32 0.15",
        "33 0.15",
        "34 0.15",
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        "8 0.09",
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    },
    {
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        release "2012.01.18"
      },
      value fval { 24, 10, -1 }
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    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
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        "6 8 11 14 15 17 18 rings",
        "7 5 6 8 9 10 11 12 rings"
      }
    }
  },
  count {
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    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}