PC-Compounds ::= {
  {
    id {
      id cid 10451
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        s,
        s,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6
      },
      aid2 {
        4,
        6,
        5,
        6,
        4,
        5,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        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,
          14
        },
        conformers {
          {
            x {
              { -15025, 10, -4 },
              { 15026, 10, -4 },
              { 0, 10, 0 },
              { -12834, 10, -4 },
              { 12833, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -13102, 10, -4 },
              { -21443, 10, -4 },
              { 21443, 10, -4 },
              { 13097, 10, -4 },
              { 2, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { -841, 10, -3 },
              { -8409, 10, -4 },
              { 15112, 10, -4 },
              { 8686, 10, -4 },
              { 8686, 10, -4 },
              { -15665, 10, -4 },
              { 15303, 10, -4 },
              { 25617, 10, -4 },
              { 882, 10, -3 },
              { 14472, 10, -4 },
              { 14473, 10, -4 },
              { 8815, 10, -4 },
              { -14696, 10, -4 },
              { -26352, 10, -4 }
            },
            z {
              { -3178, 10, -4 },
              { -3181, 10, -4 },
              { -2599, 10, -4 },
              { 2588, 10, -4 },
              { 2592, 10, -4 },
              { 3778, 10, -4 },
              { -13576, 10, -4 },
              { 581, 10, -4 },
              { 13537, 10, -4 },
              { -919, 10, -4 },
              { -911, 10, -4 },
              { 1354, 10, -3 },
              { 14678, 10, -4 },
              { 1453, 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 "000028D300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 41341, 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 {
                  "16714656 1 17908154182827974606",
                  "18185500 45 18121215381273590743",
                  "20096714 4 17328869794327697175",
                  "21040471 1 16825869071801845325"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13118, 10, -2 },
                  { 2, 10, 0 },
                  { 189, 10, -2 },
                  { 74, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { -2, 10, -2 },
                  { -21, 10, -2 },
                  { -11, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 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 { 218823, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 873, 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,
              4,
              3,
              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 {
          "5",
          "1 -0.46",
          "2 -0.46",
          "4 0.23",
          "5 0.23",
          "6 0.46"
        }
      },
      {
        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 { 12, 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 {
          "1",
          "6 1 2 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 1
    }
  }
}