PC-Compounds ::= {
  {
    id {
      id cid 7302
    },
    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,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        5,
        6,
        6,
        4,
        5,
        7,
        8,
        6,
        9,
        10,
        11,
        12
      },
      order {
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 343, 10, -4 },
              { 20184, 10, -4 },
              { -14292, 10, -4 },
              { -81, 10, -3 },
              { -13416, 10, -4 },
              { 7991, 10, -4 },
              { -22701, 10, -4 },
              { -15364, 10, -4 },
              { -696, 10, -4 },
              { 2409, 10, -4 },
              { -16049, 10, -4 },
              { -19705, 10, -4 }
            },
            y {
              { -11278, 10, -4 },
              { 234, 10, -4 },
              { 6742, 10, -4 },
              { 12058, 10, -4 },
              { -7813, 10, -4 },
              { 57, 10, -4 },
              { 11923, 10, -4 },
              { 7676, 10, -4 },
              { 1499, 10, -3 },
              { 20332, 10, -4 },
              { -9558, 10, -4 },
              { -14102, 10, -4 }
            },
            z {
              { -417, 10, -4 },
              { -612, 10, -4 },
              { -233, 10, -3 },
              { 1869, 10, -4 },
              { 1458, 10, -4 },
              { 33, 10, -4 },
              { 2353, 10, -4 },
              { -13207, 10, -4 },
              { 12405, 10, -4 },
              { -4494, 10, -4 },
              { 11942, 10, -4 },
              { -4907, 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 "00001C8600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 12927, 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 { 10148, 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 {
                  "139733 1 9150909264207915089",
                  "16714656 1 18410582794266564388",
                  "20096714 4 18265896860739847492",
                  "21015797 1 9005326241115244921",
                  "21040471 1 18194118521275607137",
                  "29004967 10 18271251615537483203",
                  "5943 1 16304239491275714201"
                }
              },
              {
                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 },
                  { 194, 10, -2 },
                  { 121, 10, -2 },
                  { 6, 10, -1 },
                  { 52, 10, -2 },
                  { 6, 10, -2 },
                  { 1, 10, -2 },
                  { -6, 10, -2 },
                  { -8, 10, -2 },
                  { -25, 10, -2 },
                  { 4, 10, -2 },
                  { -5, 10, -2 },
                  { 3, 10, -2 },
                  { 7, 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 { 221034, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 687, 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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.43",
          "2 -0.57",
          "4 0.06",
          "5 0.28",
          "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 { 8, 10, -1 }
      },
      {
        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 {
          "2",
          "1 2 acceptor",
          "5 1 3 4 5 6 rings"
        }
      }
    },
    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 2
    }
  }
}