PC-Compound ::= {
  id {
    id cid 6013
  },
  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,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49
    },
    element {
      o,
      o,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20
    },
    aid2 {
      10,
      49,
      21,
      4,
      5,
      11,
      22,
      8,
      10,
      16,
      6,
      12,
      23,
      7,
      9,
      24,
      14,
      17,
      18,
      9,
      25,
      26,
      27,
      28,
      13,
      29,
      13,
      30,
      31,
      15,
      32,
      33,
      34,
      35,
      15,
      20,
      36,
      37,
      38,
      39,
      40,
      19,
      41,
      42,
      43,
      44,
      45,
      21,
      46,
      47,
      21,
      48
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 4,
      top 11,
      bottom 5,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 4,
      above 3,
      top 10,
      bottom 8,
      below 16,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 3,
      top 6,
      bottom 12,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 7,
      bottom 9,
      below 24,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 6,
      top 17,
      bottom 14,
      below 18,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 13,
      bottom 4,
      below 29,
      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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      conformers {
        {
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          y {
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          z {
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            { -5287, 10, -4 }
          },
          data {
            {
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                label "Conformer",
                name "ID",
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                software "PubChem",
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              },
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            {
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            {
              urn {
                label "Feature",
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                release "2012.11.26"
              },
              value fval { 35618, 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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                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 42, 10, -2 },
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            {
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              },
              value fval { 902625, 10, -3 }
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            {
              urn {
                label "Shape",
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                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2301, 10, -1 }
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          }
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      data {
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            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
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          value ivec {
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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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        "14 -0.28",
        "15 0.14",
        "19 0.06",
        "2 -0.57",
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      }
    },
    {
      urn {
        label "Count",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 18, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "5 3 4 10 11 13 rings",
        "6 3 4 5 6 8 9 rings",
        "6 5 6 7 12 14 15 rings",
        "6 7 14 17 19 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 6,
    atom-chiral-def 6,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}