PC-Compound ::= {
  id {
    id cid 8768
  },
  atoms {
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      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
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    },
    element {
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      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      7,
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    },
    aid2 {
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      6,
      8,
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      12,
      13,
      14
    },
    order {
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      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      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,
        16
      },
      conformers {
        {
          x {
            { 21556, 10, -4 },
            { 28244, 10, -4 },
            { -34929, 10, -4 },
            { -11617, 10, -4 },
            { 11832, 10, -4 },
            { -1571, 10, -4 },
            { 15191, 10, -4 },
            { -8259, 10, -4 },
            { 5145, 10, -4 },
            { -25593, 10, -4 },
            { -4097, 10, -4 },
            { -15918, 10, -4 },
            { 7623, 10, -4 },
            { -27622, 10, -4 },
            { 30208, 10, -4 },
            { 28655, 10, -4 }
          },
          y {
            { -17301, 10, -4 },
            { 9666, 10, -4 },
            { 2101, 10, -4 },
            { -1944, 10, -4 },
            { -776, 10, -3 },
            { -11621, 10, -4 },
            { 5778, 10, -4 },
            { 11595, 10, -4 },
            { 15456, 10, -4 },
            { -597, 10, -3 },
            { -22199, 10, -4 },
            { 19307, 10, -4 },
            { 26037, 10, -4 },
            { -16815, 10, -4 },
            { -1285, 10, -3 },
            { 19384, 10, -4 }
          },
          z {
            { 2, 10, -4 },
            { -1, 10, -4 },
            { 7, 10, -4 },
            { -6, 10, -4 },
            { 1, 10, -4 },
            { -3, 10, -4 },
            { 4, 10, -4 },
            { -4, 10, -4 },
            { 1, 10, -4 },
            { -2, 10, -4 },
            { -3, 10, -4 },
            { -5, 10, -4 },
            { 1, 10, -4 },
            { -5, 10, -4 },
            { 5, 10, -4 },
            { -2, 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 "0000224000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 223318, 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 { 20301, 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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                "161256 15 18338800013858783604",
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                "20645477 70 18411412887529646479",
                "20871998 22 18127416635660797798",
                "21040471 1 18050568735510822880",
                "23235685 24 18336540633264472320",
                "23402655 69 18340753876803784685",
                "23552333 60 18342740697670873336",
                "23552423 10 18189057512213079270",
                "241688 4 18120094987657266160",
                "2748010 2 18265891367550626596",
                "29004967 10 18334017224045461137",
                "5084963 1 18200872859759488242",
                "528886 8 18339637948845365993",
                "63268167 104 18412829088127400601"
              }
            },
            {
              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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                { 16, 10, -1 },
                { 59, 10, -2 },
                { 187, 10, -2 },
                { 7, 10, -2 },
                { 0, 10, 0 },
                { 9, 10, -2 },
                { 0, 10, 0 },
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                { 0, 10, 0 },
                { 2, 10, -2 },
                { -1, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              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 { 397038, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1056, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            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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            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 {
        "16",
        "1 -0.53",
        "10 0.42",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "14 0.06",
        "15 0.45",
        "16 0.45",
        "2 -0.53",
        "3 -0.57",
        "4 0.09",
        "5 0.08",
        "6 -0.15",
        "7 0.08",
        "8 -0.15",
        "9 -0.15"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        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 {
        "4",
        "1 1 donor",
        "1 2 donor",
        "1 3 acceptor",
        "6 4 5 6 7 8 9 rings"
      }
    }
  },
  count {
    heavy-atom 10,
    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 12
  }
}