PC-Compound ::= {
  id {
    id cid 6569
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      o,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5
    },
    aid2 {
      3,
      3,
      4,
      6,
      7,
      5,
      8,
      9,
      10,
      11,
      12,
      13
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      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 {
            { 4529, 10, -4 },
            { -744, 10, -3 },
            { 4991, 10, -4 },
            { -20264, 10, -4 },
            { 18184, 10, -4 },
            { -7184, 10, -4 },
            { -7106, 10, -4 },
            { -28973, 10, -4 },
            { -20909, 10, -4 },
            { -20793, 10, -4 },
            { 18991, 10, -4 },
            { 26388, 10, -4 },
            { 18898, 10, -4 }
          },
          y {
            { -13146, 10, -4 },
            { 7849, 10, -4 },
            { -855, 10, -4 },
            { -269, 10, -4 },
            { 6421, 10, -4 },
            { 14081, 10, -4 },
            { 14368, 10, -4 },
            { 6357, 10, -4 },
            { -6824, 10, -4 },
            { -6561, 10, -4 },
            { 1266, 10, -3 },
            { -811, 10, -4 },
            { 12589, 10, -4 }
          },
          z {
            { 31, 10, -4 },
            { 111, 10, -4 },
            { 25, 10, -4 },
            { -93, 10, -4 },
            { -73, 10, -4 },
            { 9111, 10, -4 },
            { -8681, 10, -4 },
            { -49, 10, -4 },
            { 8655, 10, -4 },
            { -904, 10, -3 },
            { 8863, 10, -4 },
            { -85, 10, -4 },
            { -9065, 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 "000019A900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 456, 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 { 10148, 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 9222072964040683747",
                "16714656 1 18337397161465133620",
                "20096714 4 18411981381678860328",
                "21015797 1 8862358934520280816",
                "21040471 1 18338516447080064288",
                "24536 1 18194670484829207913",
                "29004967 10 18260276243546188329",
                "5460574 1 9223238441944694881",
                "5943 1 17401986467361239122"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 9703, 10, -2 },
                { 237, 10, -2 },
                { 107, 10, -2 },
                { 6, 10, -1 },
                { 38, 10, -2 },
                { 24, 10, -2 },
                { 0, 10, 0 },
                { -38, 10, -2 },
                { -1, 10, -2 },
                { -15, 10, -2 },
                { 0, 10, 0 },
                { 1, 10, -2 },
                { -3, 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 { 167422, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 655, 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 {
            1,
            4,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "4",
        "1 -0.57",
        "2 0.06",
        "3 0.45",
        "5 0.06"
      }
    },
    {
      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 {
        "2",
        "1 1 acceptor",
        "1 4 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 3
  }
}