PC-Compounds ::= {
  {
    id {
      id cid 54679224
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
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        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
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      },
      order {
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        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        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 {
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              { 15807, 10, -4 },
              { -28694, 10, -4 },
              { -11354, 10, -4 },
              { 6414, 10, -4 },
              { 11081, 10, -4 },
              { -6687, 10, -4 },
              { 2123, 10, -4 },
              { -16663, 10, -4 },
              { -10467, 10, -4 },
              { 4815, 10, -4 },
              { -17692, 10, -4 },
              { 11145, 10, -4 }
            },
            y {
              { -866, 10, -3 },
              { 18631, 10, -4 },
              { 2744, 10, -4 },
              { -12522, 10, -4 },
              { 8526, 10, -4 },
              { -52, 10, -2 },
              { 1137, 10, -3 },
              { -1516, 10, -3 },
              { 272, 10, -4 },
              { 21529, 10, -4 },
              { -25654, 10, -4 },
              { -2046, 10, -3 },
              { 27169, 10, -4 }
            },
            z {
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              { 1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034256B800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 175283, 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 { 20297, 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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                  "18185500 45 18266458702618138691",
                  "193761 8 18050567640357602342",
                  "21040471 1 18194401323339125025",
                  "23402655 69 17979335484091402733",
                  "23552423 10 18189335852048254262",
                  "241688 4 17691695484651599450",
                  "2748010 2 18265897041160155039",
                  "29004967 10 18336834073925026875",
                  "5084963 1 18201997711815460971"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 326, 10, -2 },
                  { 168, 10, -2 },
                  { 59, 10, -2 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
                  { -37, 10, -2 },
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                  { -44, 10, -2 },
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                  { -1, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 34531, 10, -2 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 996, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
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        }
      }
    },
    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 0.45",
          "2 -0.53",
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          "5 0.08",
          "6 0.14",
          "7 -0.14",
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        }
      },
      {
        urn {
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 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 {
          "4",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 9
    }
  }
}