PC-Compounds ::= {
  {
    id {
      id cid 61179
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8
      },
      element {
        br,
        br,
        br,
        br,
        c,
        c,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6
      },
      aid2 {
        5,
        5,
        5,
        6,
        6,
        7,
        8
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8
        },
        conformers {
          {
            x {
              { -22001, 10, -4 },
              { -2537, 10, -4 },
              { -2626, 10, -4 },
              { 24771, 10, -4 },
              { -4417, 10, -4 },
              { 681, 10, -3 },
              { 6389, 10, -4 },
              { 6493, 10, -4 }
            },
            y {
              { -1392, 10, -4 },
              { 17561, 10, -4 },
              { -14203, 10, -4 },
              { -392, 10, -4 },
              { 261, 10, -4 },
              { -1835, 10, -4 },
              { -11709, 10, -4 },
              { 5694, 10, -4 }
            },
            z {
              { 8844, 10, -4 },
              { -8885, 10, -4 },
              { -13257, 10, -4 },
              { 2744, 10, -4 },
              { 235, 10, -4 },
              { 1032, 10, -3 },
              { 1505, 10, -3 },
              { 18273, 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 "0000EEFB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 90186, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 26312, 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 17319527570597044749",
                  "15310529 11 18261673667275450722",
                  "16714656 1 18413384337056669438",
                  "24536 1 17098304577121333954",
                  "29004967 10 17894914052684468088",
                  "5943 1 9964197202062746557",
                  "68250623 7 17613746002963895171"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 14725, 10, -2 },
                  { 279, 10, -2 },
                  { 163, 10, -2 },
                  { 146, 10, -2 },
                  { 81, 10, -2 },
                  { 31, 10, -2 },
                  { -21, 10, -2 },
                  { -13, 10, -2 },
                  { 122, 10, -2 },
                  { -21, 10, -2 },
                  { -99, 10, -2 },
                  { -24, 10, -2 },
                  { -17, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 212221, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 114, 10, 0 }
              }
            }
          }
        },
        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 {
          "6",
          "1 -0.23",
          "2 -0.23",
          "3 -0.23",
          "4 -0.23",
          "5 0.69",
          "6 0.23"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "5",
          "1 1 hydrophobe",
          "1 2 hydrophobe",
          "1 3 hydrophobe",
          "1 4 hydrophobe",
          "4 1 2 3 5 hydrophobe"
        }
      }
    },
    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
    }
  }
}