PC-Compound ::= {
  id {
    id cid 6557
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5
    },
    aid2 {
      2,
      3,
      4,
      6,
      7,
      8,
      5,
      9,
      10,
      11,
      12,
      13
    },
    order {
      single,
      single,
      double,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { -5185, 10, -4 },
            { -6822, 10, -4 },
            { 8202, 10, -4 },
            { -15949, 10, -4 },
            { 19754, 10, -4 },
            { -2221, 10, -4 },
            { -1737, 10, -3 },
            { -2221, 10, -4 },
            { 8832, 10, -4 },
            { -26016, 10, -4 },
            { -15045, 10, -4 },
            { 29182, 10, -4 },
            { 20229, 10, -4 }
          },
          y {
            { 447, 10, -4 },
            { -14501, 10, -4 },
            { 6168, 10, -4 },
            { 8486, 10, -4 },
            { -6, 10, -2 },
            { -18912, 10, -4 },
            { -17472, 10, -4 },
            { -18911, 10, -4 },
            { 17038, 10, -4 },
            { 4428, 10, -4 },
            { 19305, 10, -4 },
            { 4777, 10, -4 },
            { -11428, 10, -4 }
          },
          z {
            { -1, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { -8909, 10, -4 },
            { 1, 10, -4 },
            { 8909, 10, -4 },
            { 1, 10, -4 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { -1, 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 "0000199D00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 57553, 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 { 5074, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "139733 1 9293642370452269187",
                "16714656 1 18334583408114596020",
                "20096714 4 18409167679762441728",
                "21015797 1 9653095798521072373",
                "21040471 1 18338517439117308868",
                "24536 1 18267573775123411708",
                "29004967 10 14908174274440793493",
                "5460574 1 9223226347395949600",
                "5943 1 13409655417579321667"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 1029, 10, -1 },
                { 219, 10, -2 },
                { 126, 10, -2 },
                { 62, 10, -2 },
                { 75, 10, -2 },
                { 44, 10, -2 },
                { 0, 10, 0 },
                { -34, 10, -2 },
                { 0, 10, 0 },
                { -45, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 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 { 182414, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 685, 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 {
        "10",
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        "10 0.15",
        "11 0.15",
        "12 0.15",
        "13 0.15",
        "2 0.14",
        "3 -0.15",
        "4 -0.3",
        "5 -0.3",
        "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 {
        "1",
        "1 5 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 5,
    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
  }
}