PC-Compounds ::= {
  {
    id {
      id cid 80290
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 6,
          value 2
        },
        {
          aid 7,
          value 2
        },
        {
          aid 8,
          value 2
        },
        {
          aid 9,
          value 2
        },
        {
          aid 10,
          value 2
        },
        {
          aid 11,
          value 2
        },
        {
          aid 12,
          value 2
        },
        {
          aid 13,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5
      },
      aid2 {
        4,
        5,
        3,
        4,
        6,
        7,
        5,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 12328, 10, -4 },
              { -10107, 10, -4 },
              { -10102, 10, -4 },
              { 3936, 10, -4 },
              { 3946, 10, -4 },
              { -11543, 10, -4 },
              { -17823, 10, -4 },
              { -17812, 10, -4 },
              { -11537, 10, -4 },
              { 4518, 10, -4 },
              { 7622, 10, -4 },
              { 7639, 10, -4 },
              { 4532, 10, -4 }
            },
            y {
              { -5, 10, -4 },
              { -7202, 10, -4 },
              { 721, 10, -3 },
              { -1156, 10, -3 },
              { 11557, 10, -4 },
              { -7756, 10, -4 },
              { -13279, 10, -4 },
              { 13292, 10, -4 },
              { 7766, 10, -4 },
              { -14889, 10, -4 },
              { -19589, 10, -4 },
              { 19583, 10, -4 },
              { 14885, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { -2205, 10, -4 },
              { 2205, 10, -4 },
              { 1374, 10, -4 },
              { -1375, 10, -4 },
              { -13061, 10, -4 },
              { 2593, 10, -4 },
              { -2593, 10, -4 },
              { 1306, 10, -3 },
              { 11792, 10, -4 },
              { -5071, 10, -4 },
              { 507, 10, -3 },
              { -11793, 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 "000139A200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 4873, 10, -3 }
              },
              {
                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 8934459422386089895",
                  "16714656 1 17620205230145170438",
                  "20096714 4 18411706452110905065",
                  "21015797 1 9151180852212108359",
                  "21040471 1 18195529186098808441",
                  "5943 1 14212174441961613921"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9703, 10, -2 },
                  { 138, 10, -2 },
                  { 132, 10, -2 },
                  { 63, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 9, 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 { 183391, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 624, 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,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "3",
          "1 -0.56",
          "4 0.28",
          "5 0.28"
        }
      },
      {
        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 { 1, 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 {
          "2",
          "1 1 acceptor",
          "5 1 2 3 4 5 rings"
        }
      }
    },
    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 8,
      covalent-unit 1,
      tautomers 1
    }
  }
}