PC-Compounds ::= {
  {
    id {
      id cid 6584
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        1,
        2,
        3,
        3,
        3,
        3,
        5,
        5,
        5
      },
      aid2 {
        4,
        5,
        4,
        4,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -6412, 10, -4 },
              { 4179, 10, -4 },
              { 16979, 10, -4 },
              { 4408, 10, -4 },
              { -19155, 10, -4 },
              { 17371, 10, -4 },
              { 17379, 10, -4 },
              { 25638, 10, -4 },
              { -20281, 10, -4 },
              { -26911, 10, -4 },
              { -20283, 10, -4 }
            },
            y {
              { 7096, 10, -4 },
              { -13435, 10, -4 },
              { 6957, 10, -4 },
              { -1201, 10, -4 },
              { 584, 10, -4 },
              { 13171, 10, -4 },
              { 13151, 10, -4 },
              { 274, 10, -4 },
              { -5533, 10, -4 },
              { 8288, 10, -4 },
              { -5536, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { 8979, 10, -4 },
              { -8997, 10, -4 },
              { 11, 10, -4 },
              { -9004, 10, -4 },
              { -1, 10, -4 },
              { 8999, 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 "000019B800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 44821, 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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                  "16714656 1 18264496250646115372",
                  "20096714 4 18411699919587064560",
                  "21015797 1 8862357830729484008",
                  "21040471 1 18338516451364488576",
                  "5460574 1 9295298239290302657",
                  "5943 1 11388330592722771550"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9116, 10, -2 },
                  { 22, 10, -1 },
                  { 106, 10, -2 },
                  { 58, 10, -2 },
                  { 47, 10, -2 },
                  { 31, 10, -2 },
                  { 0, 10, 0 },
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                  { -1, 10, -2 },
                  { -1, 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 { 159399, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 613, 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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            }
          }
        }
      }
    },
    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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          "3 0.06",
          "4 0.66",
          "5 0.28"
        }
      },
      {
        urn {
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          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",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "1",
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        }
      }
    },
    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 1
    }
  }
}