PC-Compound ::= {
  id {
    id cid 15530
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14
    },
    element {
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      i,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
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    },
    aid2 {
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      10,
      11,
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      10,
      12,
      13
    },
    order {
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      single,
      single,
      single,
      triple,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      conformers {
        {
          x {
            { 17485, 10, -4 },
            { 17489, 10, -4 },
            { 28222, 10, -4 },
            { -39245, 10, -4 },
            { 14563, 10, -4 },
            { -13337, 10, -4 },
            { 7587, 10, -4 },
            { 7588, 10, -4 },
            { -6363, 10, -4 },
            { -6361, 10, -4 },
            { -27627, 10, -4 },
            { -11886, 10, -4 },
            { -11884, 10, -4 },
            { 31308, 10, -4 }
          },
          y {
            { -30514, 10, -4 },
            { 30514, 10, -4 },
            { -2, 10, -4 },
            { 1, 10, -4 },
            { -1, 10, -4 },
            { 0, 10, 0 },
            { -1208, 10, -3 },
            { 1208, 10, -3 },
            { -12079, 10, -4 },
            { 12079, 10, -4 },
            { 1, 10, -4 },
            { -21458, 10, -4 },
            { 2146, 10, -3 },
            { 9223, 10, -4 }
          },
          z {
            { -2, 10, -4 },
            { -1, 10, -4 },
            { -1, 10, -4 },
            { -1, 10, -4 },
            { 2, 10, -4 },
            { 1, 10, -4 },
            { 2, 10, -4 },
            { 0, 10, 0 },
            { 1, 10, -4 },
            { -1, 10, -4 },
            { -1, 10, -4 },
            { 0, 10, 0 },
            { -2, 10, -4 },
            { -3, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00003CAA00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 222005, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 25371, 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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                "20645476 183 17681848628286704620",
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                "21040471 1 17978510067794549860",
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                "23530152 11 18122628520008478190",
                "23552423 10 18340766035112264271",
                "241688 4 17905892478761481352",
                "2748010 2 18047761678056413374",
                "7364860 26 18411419513988398464",
                "81228 2 17401763025818855016"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 369, 10, -2 },
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                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
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                { 0, 10, 0 },
                { -1, 10, -1 },
                { 0, 10, 0 },
                { 0, 10, 0 }
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            },
            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 458533, 10, -3 }
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            {
              urn {
                label "Shape",
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                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1517, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
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            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          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 {
        "14",
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        "11 0.48",
        "12 0.15",
        "13 0.15",
        "14 0.45",
        "2 -0.08",
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        "4 -0.56",
        "5 0.08",
        "6 0.07",
        "7 0.08",
        "8 0.08",
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      }
    },
    {
      urn {
        label "Count",
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        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 0, 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 {
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        "1 3 donor",
        "1 4 acceptor",
        "6 5 6 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 11,
    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 2
  }
}