PC-Compound ::= {
  id {
    id cid 7904
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12
    },
    element {
      o,
      o,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      3,
      5,
      5,
      6,
      6
    },
    aid2 {
      4,
      5,
      4,
      4,
      7,
      8,
      9,
      6,
      10,
      11,
      12
    },
    order {
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { -1888, 10, -4 },
            { 9594, 10, -4 },
            { 21173, 10, -4 },
            { 914, 10, -3 },
            { -13603, 10, -4 },
            { -24416, 10, -4 },
            { 19742, 10, -4 },
            { 22848, 10, -4 },
            { 2998, 10, -3 },
            { -13145, 10, -4 },
            { -33281, 10, -4 },
            { -24563, 10, -4 }
          },
          y {
            { 6729, 10, -4 },
            { -13405, 10, -4 },
            { 7621, 10, -4 },
            { -1173, 10, -4 },
            { -348, 10, -4 },
            { 576, 10, -4 },
            { 14194, 10, -4 },
            { 13468, 10, -4 },
            { 1394, 10, -4 },
            { -6761, 10, -4 },
            { -5274, 10, -4 },
            { 7161, 10, -4 }
          },
          z {
            { -2003, 10, -4 },
            { 251, 10, -4 },
            { 1735, 10, -4 },
            { -21, 10, -4 },
            { -3866, 10, -4 },
            { 3904, 10, -4 },
            { 10349, 10, -4 },
            { -7344, 10, -4 },
            { 3553, 10, -4 },
            { -12571, 10, -4 },
            { 1734, 10, -4 },
            { 12515, 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 "00001EE000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 116484, 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 {
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                "14390081 3 17846777433710436825",
                "20096714 4 18202279246906012792",
                "21040471 1 18339079418629543982",
                "24536 1 18189883245471925813",
                "29004967 10 18186525401432667217",
                "5460574 1 9151179748627150317"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 11174, 10, -2 },
                { 313, 10, -2 },
                { 99, 10, -2 },
                { 65, 10, -2 },
                { 83, 10, -2 },
                { 25, 10, -2 },
                { 1, 10, -2 },
                { -5, 10, -1 },
                { 41, 10, -2 },
                { -4, 10, -1 },
                { 2, 10, -2 },
                { 11, 10, -2 },
                { -2, 10, -2 },
                { 1, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 202112, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 714, 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 "2012.02.08"
          },
          value ivec {
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            3,
            8,
            9,
            4,
            6,
            5,
            10,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "10 0.15",
        "11 0.15",
        "12 0.15",
        "2 -0.57",
        "3 0.06",
        "4 0.66",
        "5 -0.07",
        "6 -0.3"
      }
    },
    {
      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 { 2, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "1",
        "1 2 acceptor"
      }
    }
  },
  count {
    heavy-atom 6,
    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
  }
}