PC-Compound ::= {
  id {
    id cid 100054
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      14,
      16,
      17
    },
    aid2 {
      9,
      27,
      12,
      15,
      12,
      15,
      25,
      16,
      17,
      7,
      8,
      11,
      12,
      9,
      18,
      19,
      10,
      20,
      21,
      10,
      22,
      23,
      24,
      13,
      14,
      15,
      16,
      17,
      26,
      28,
      29
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 8,
      bottom 11,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 7,
      bottom 10,
      below 22,
      parity any,
      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
      },
      conformers {
        {
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            { -6274, 10, -4 },
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            { -6829, 10, -4 },
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            { -39049, 10, -4 },
            { -18799, 10, -4 }
          },
          y {
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            { -25349, 10, -4 },
            { -12389, 10, -4 },
            { -1632, 10, -4 },
            { -36837, 10, -4 }
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          z {
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            { 788, 10, -3 },
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            { 3996, 10, -4 },
            { -8471, 10, -4 },
            { -3427, 10, -4 },
            { 221, 10, -3 }
          },
          data {
            {
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                version "2.1",
                software "PubChem",
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                release "2009.12.11"
              },
              value sval "000186D600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
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                source "openeye.com",
                release "2012.11.26"
              },
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            {
              urn {
                label "Feature",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 45698, 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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              }
            },
            {
              urn {
                label "Shape",
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                datatype doublevec,
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                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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            {
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              },
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            {
              urn {
                label "Shape",
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                release "2012.11.26"
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      },
      data {
        {
          urn {
            label "Conformer",
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            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
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            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
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            4,
            3,
            2
          }
        }
      }
    }
  },
  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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        "12 0.57",
        "13 0.09",
        "14 -0.15",
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        "16 0.16",
        "17 0.16",
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        "25 0.37",
        "26 0.15",
        "27 0.4",
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        "29 0.15",
        "3 -0.57",
        "4 -0.49",
        "5 -0.62",
        "6 0.2",
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      }
    },
    {
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        label "Count",
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        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 1, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "9",
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        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "5 6 7 8 9 10 rings",
        "6 4 6 11 12 13 15 rings",
        "6 5 11 13 14 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}