PC-Compounds ::= {
  {
    id {
      id cid 3562
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8
      },
      element {
        br,
        cl,
        f,
        f,
        f,
        c,
        c,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7
      },
      aid2 {
        7,
        7,
        6,
        6,
        6,
        7,
        8
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 2,
        bottom 6,
        below 8,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8
        },
        conformers {
          {
            x {
              { 18251, 10, -4 },
              { 14929, 10, -4 },
              { -14418, 10, -4 },
              { -7146, 10, -4 },
              { -12388, 10, -4 },
              { -6665, 10, -4 },
              { 7437, 10, -4 },
              { 765, 10, -3 }
            },
            y {
              { -14119, 10, -4 },
              { 16011, 10, -4 },
              { 9828, 10, -4 },
              { -521, 10, -4 },
              { -11818, 10, -4 },
              { -4, 10, -2 },
              { 1019, 10, -4 },
              { 1033, 10, -4 }
            },
            z {
              { -431, 10, -4 },
              { -491, 10, -4 },
              { 4379, 10, -4 },
              { -13396, 10, -4 },
              { 4537, 10, -4 },
              { 97, 10, -4 },
              { 5305, 10, -4 },
              { 16235, 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 "00000DEA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 37009, 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 17764593118721729034",
                  "20096714 4 18412267246085851840",
                  "24536 1 18338218445111331880",
                  "29004967 10 18338239237285609586",
                  "5943 1 12450939865728360966"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13005, 10, -2 },
                  { 217, 10, -2 },
                  { 168, 10, -2 },
                  { 87, 10, -2 },
                  { 4, 10, -1 },
                  { 49, 10, -2 },
                  { -2, 10, -1 },
                  { -46, 10, -2 },
                  { 6, 10, -2 },
                  { 7, 10, -1 },
                  { 5, 10, -2 },
                  { -11, 10, -2 },
                  { -4, 10, -2 },
                  { 1, 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 { 223496, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 899, 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 {
          "7",
          "1 -0.23",
          "2 -0.29",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 1.02",
          "7 0.52"
        }
      },
      {
        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 {
          "1",
          "1 1 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}