PC-Compounds ::= {
  {
    id {
      id cid 1110
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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      },
      element {
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        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
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      },
      order {
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        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 28998, 10, -4 },
              { -28946, 10, -4 },
              { 2138, 10, -3 },
              { -21461, 10, -4 },
              { 5381, 10, -4 },
              { -5344, 10, -4 },
              { 19192, 10, -4 },
              { -19199, 10, -4 },
              { 4392, 10, -4 },
              { 4417, 10, -4 },
              { -436, 10, -3 },
              { -4342, 10, -4 },
              { 37932, 10, -4 },
              { -37906, 10, -4 }
            },
            y {
              { -874, 10, -3 },
              { 8812, 10, -4 },
              { 1267, 10, -3 },
              { -12651, 10, -4 },
              { -5438, 10, -4 },
              { 5341, 10, -4 },
              { 626, 10, -4 },
              { -62, 10, -3 },
              { -11857, 10, -4 },
              { -11642, 10, -4 },
              { 11567, 10, -4 },
              { 11747, 10, -4 },
              { -4688, 10, -4 },
              { 4818, 10, -4 }
            },
            z {
              { 114, 10, -4 },
              { 123, 10, -4 },
              { -78, 10, -4 },
              { -121, 10, -4 },
              { 53, 10, -4 },
              { -57, 10, -4 },
              { -5, 10, -3 },
              { 16, 10, -4 },
              { -8775, 10, -4 },
              { 9035, 10, -4 },
              { -9023, 10, -4 },
              { 878, 10, -3 },
              { 145, 10, -4 },
              { 112, 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 "0000045600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 51317, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30564, 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 18341328972064869001",
                  "19973954 147 18410014368119428041",
                  "23552423 10 18260830422907385134",
                  "29004967 10 16558755619720695826",
                  "3248919 1 17274830142168174567",
                  "5460574 1 9295291642183417858"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 443, 10, -2 },
                  { 115, 10, -2 },
                  { 56, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 265946, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 869, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "13 0.5",
          "14 0.5",
          "2 -0.65",
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          "4 -0.57",
          "5 0.06",
          "6 0.06",
          "7 0.66",
          "8 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 3 7 anion",
          "3 2 4 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}