PC-Compound ::= {
  id {
    id cid 264
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14
    },
    element {
      o,
      o,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5
    },
    aid2 {
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      14,
      6,
      4,
      5,
      7,
      8,
      6,
      9,
      10,
      11,
      12,
      13
    },
    order {
      single,
      single,
      double,
      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,
        14
      },
      conformers {
        {
          x {
            { 2101, 10, -3 },
            { 12626, 10, -4 },
            { -13963, 10, -4 },
            { -2741, 10, -4 },
            { -27795, 10, -4 },
            { 10864, 10, -4 },
            { -13026, 10, -4 },
            { -13052, 10, -4 },
            { -3524, 10, -4 },
            { -3466, 10, -4 },
            { -29224, 10, -4 },
            { -29227, 10, -4 },
            { -35528, 10, -4 },
            { 29786, 10, -4 }
          },
          y {
            { -8632, 10, -4 },
            { 12475, 10, -4 },
            { 4139, 10, -4 },
            { -6148, 10, -4 },
            { -2191, 10, -4 },
            { 358, 10, -4 },
            { 10038, 10, -4 },
            { 11203, 10, -4 },
            { -11927, 10, -4 },
            { -12984, 10, -4 },
            { -7828, 10, -4 },
            { -9021, 10, -4 },
            { 5536, 10, -4 },
            { -425, 10, -3 }
          },
          z {
            { -201, 10, -4 },
            { 156, 10, -4 },
            { -36, 10, -3 },
            { 331, 10, -4 },
            { 69, 10, -4 },
            { 5, 10, -4 },
            { -9561, 10, -4 },
            { 7983, 10, -4 },
            { 9603, 10, -4 },
            { -8199, 10, -4 },
            { 9343, 10, -4 },
            { -8364, 10, -4 },
            { -45, 10, -3 },
            { -289, 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 "0000010800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 944, 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 { 20355, 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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                "20096714 4 18411419556874878345",
                "21040471 1 18266178520447546688",
                "29004967 10 18340206297694173034",
                "5460574 1 9295287244284690759"
              }
            },
            {
              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 },
                { 336, 10, -2 },
                { 1, 10, 0 },
                { 58, 10, -2 },
                { 145, 10, -2 },
                { 14, 10, -2 },
                { 0, 10, 0 },
                { -34, 10, -2 },
                { 1, 10, -2 },
                { -39, 10, -2 },
                { 0, 10, 0 },
                { 6, 10, -2 },
                { -1, 10, -2 },
                { 2, 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 { 198098, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 731, 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,
            8,
            3,
            7,
            4,
            5,
            6
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "5",
        "1 -0.65",
        "14 0.5",
        "2 -0.57",
        "4 0.06",
        "6 0.66"
      }
    },
    {
      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 "2012.05.21"
      },
      value slist {
        "4",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 5 hydrophobe",
        "3 1 2 6 anion"
      }
    }
  },
  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
  }
}