PC-Compound ::= {
  id {
    id cid 5798
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
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    },
    element {
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      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
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    },
    aid2 {
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    },
    order {
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      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      conformers {
        {
          x {
            { 15466, 10, -4 },
            { 16283, 10, -4 },
            { 2393, 10, -4 },
            { 317, 10, -3 },
            { -9675, 10, -4 },
            { -8699, 10, -4 },
            { -21388, 10, -4 },
            { 23379, 10, -4 },
            { -2093, 10, -3 },
            { 1868, 10, -3 },
            { -10004, 10, -4 },
            { -8451, 10, -4 },
            { 34166, 10, -4 },
            { -31028, 10, -4 },
            { -30205, 10, -4 }
          },
          y {
            { 11309, 10, -4 },
            { -10902, 10, -4 },
            { 7166, 10, -4 },
            { -6734, 10, -4 },
            { 14168, 10, -4 },
            { -14256, 10, -4 },
            { 6524, 10, -4 },
            { 161, 10, -4 },
            { -7436, 10, -4 },
            { 20898, 10, -4 },
            { 25004, 10, -4 },
            { -25106, 10, -4 },
            { 792, 10, -4 },
            { 11552, 10, -4 },
            { -13105, 10, -4 }
          },
          z {
            { -1, 10, -4 },
            { 1, 10, -4 },
            { -1, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { -1, 10, -4 },
            { 2, 10, -4 },
            { 1, 10, -4 },
            { 0, 10, 0 },
            { -2, 10, -4 },
            { 0, 10, 0 },
            { -1, 10, -4 },
            { 2, 10, -4 },
            { 2, 10, -4 },
            { 0, 10, 0 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "000016A600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 14039, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 20404, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
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                "2748010 2 18410855503220253223",
                "29004967 10 18261960759488928083",
                "369184 2 18410849962585860283",
                "5084963 1 18272367538303765043"
              }
            },
            {
              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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                { 6, 10, -1 },
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                { -3, 10, -2 },
                { 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 { 387656, 10, -3 }
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            {
              urn {
                label "Shape",
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                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 965, 10, -1 }
            }
          }
        }
      },
      data {
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            label "Conformer",
            name "RMSD",
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            release "2009.12.11"
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        },
        {
          urn {
            label "Diverse Conformer",
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            datatype uintvec,
            release "2010.05.05"
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          value ivec {
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  props {
    {
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        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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        "10 0.27",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "14 0.15",
        "15 0.15",
        "2 -0.57",
        "3 -0.15",
        "4 0.23",
        "5 -0.15",
        "6 -0.15",
        "7 -0.15",
        "8 0.04",
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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",
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
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        "3 1 2 8 cation",
        "5 1 2 3 4 8 rings",
        "6 3 4 5 6 7 9 rings"
      }
    }
  },
  count {
    heavy-atom 9,
    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 1
  }
}