PC-Compounds ::= {
  {
    id {
      id cid 520892
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7
      },
      element {
        br,
        cl,
        f,
        f,
        o,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6
      },
      aid2 {
        6,
        7,
        6,
        6,
        7,
        7
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7
        },
        conformers {
          {
            x {
              { -13393, 10, -4 },
              { 1871, 10, -3 },
              { -814, 10, -3 },
              { -12401, 10, -4 },
              { 1255, 10, -3 },
              { -5961, 10, -4 },
              { 8635, 10, -4 }
            },
            y {
              { -2699, 10, -4 },
              { -11549, 10, -4 },
              { -11704, 10, -4 },
              { 9621, 10, -4 },
              { 14205, 10, -4 },
              { -503, 10, -4 },
              { 263, 10, -3 }
            },
            z {
              { 16182, 10, -4 },
              { 684, 10, -4 },
              { -8999, 10, -4 },
              { -8018, 10, -4 },
              { 1541, 10, -4 },
              { -1639, 10, -4 },
              { 249, 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 "0007F2BC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 49391, 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 {
                  "137420 1 17824794880477008939",
                  "23552333 60 18057312001753916811",
                  "24536 1 17313097596538080660",
                  "29004967 10 18263375719617184978",
                  "5084963 1 15910834235199804179",
                  "5943 1 9616015013676848330"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13145, 10, -2 },
                  { 218, 10, -2 },
                  { 132, 10, -2 },
                  { 119, 10, -2 },
                  { 33, 10, -2 },
                  { 12, 10, -2 },
                  { -8, 10, -2 },
                  { -68, 10, -2 },
                  { 45, 10, -2 },
                  { 11, 10, -2 },
                  { 13, 10, -2 },
                  { -38, 10, -2 },
                  { -12, 10, -2 },
                  { 48, 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 { 228232, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 894, 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 "2012.02.08"
            },
            value ivec {
              1,
              4,
              3,
              2,
              6,
              5
            }
          }
        }
      }
    },
    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 -0.21",
          "3 -0.34",
          "4 -0.34",
          "5 -0.57",
          "6 0.97",
          "7 0.72"
        }
      },
      {
        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 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
    }
  }
}