PC-Compound ::= {
  id {
    id cid 223906
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16
    },
    element {
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
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      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
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    },
    aid2 {
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      13,
      5,
      10,
      11,
      5,
      6,
      7,
      8,
      12,
      9,
      14,
      9,
      11,
      15,
      16
    },
    order {
      single,
      single,
      single,
      single,
      double,
      triple,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      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 {
            { 19483, 10, -4 },
            { 26262, 10, -4 },
            { -40065, 10, -4 },
            { 8012, 10, -4 },
            { 12511, 10, -4 },
            { -5498, 10, -4 },
            { 3112, 10, -4 },
            { -14714, 10, -4 },
            { -10506, 10, -4 },
            { 3011, 10, -3 },
            { -28708, 10, -4 },
            { -8606, 10, -4 },
            { 19989, 10, -4 },
            { 628, 10, -3 },
            { -1779, 10, -3 },
            { 40327, 10, -4 }
          },
          y {
            { 14215, 10, -4 },
            { -6952, 10, -4 },
            { 5011, 10, -4 },
            { 6699, 10, -4 },
            { -6477, 10, -4 },
            { 10185, 10, -4 },
            { -16922, 10, -4 },
            { -337, 10, -4 },
            { -13656, 10, -4 },
            { 5616, 10, -4 },
            { 2616, 10, -4 },
            { 20583, 10, -4 },
            { 24316, 10, -4 },
            { -27302, 10, -4 },
            { -21743, 10, -4 },
            { 9134, 10, -4 }
          },
          z {
            { -2, 10, -4 },
            { 4, 10, -4 },
            { 5, 10, -4 },
            { -2, 10, -4 },
            { 0, 10, 0 },
            { -4, 10, -4 },
            { -1, 10, -4 },
            { -3, 10, -4 },
            { -3, 10, -4 },
            { 4, 10, -4 },
            { 1, 10, -4 },
            { -4, 10, -4 },
            { -2, 10, -4 },
            { 1, 10, -4 },
            { -2, 10, -4 },
            { 6, 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 "00036AA200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 153145, 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 { 25478, 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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                "13380535 76 18411417323529158487",
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                "14911166 2 18412272718164064686",
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                "16945 1 18410573959460885574",
                "17844478 74 17967537848393535949",
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                "20645477 70 18267297643655970143",
                "21040471 1 18338799043148714754",
                "23235685 24 18411132545658916901",
                "23402655 69 18341320103738098965",
                "23552423 10 18188771798393810822",
                "23559900 14 18270971241270035644",
                "2748010 2 18267026243954857526",
                "5084963 1 18202282459509784904",
                "528886 8 18411414029220268074",
                "53812653 166 18342733061398550960"
              }
            },
            {
              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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                { 482, 10, -2 },
                { 148, 10, -2 },
                { 59, 10, -2 },
                { 252, 10, -2 },
                { 36, 10, -2 },
                { 0, 10, 0 },
                { -128, 10, -2 },
                { 0, 10, 0 },
                { -3, 10, -1 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 1, 10, -2 },
                { 0, 10, 0 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 467406, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
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                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1138, 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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          }
        }
      }
    }
  },
  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 0.03",
        "10 0.04",
        "11 0.48",
        "12 0.15",
        "13 0.27",
        "14 0.15",
        "15 0.15",
        "16 0.15",
        "2 -0.57",
        "3 -0.56",
        "4 -0.15",
        "5 0.23",
        "6 -0.15",
        "7 -0.15",
        "8 0.07",
        "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 { 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 acceptor",
        "3 1 2 10 cation",
        "5 1 2 4 5 10 rings",
        "6 4 5 6 7 8 9 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
  }
}