PC-Compounds ::= {
  {
    id {
      id cid 6588
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8
      },
      element {
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        br,
        br,
        br,
        c,
        c,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        4,
        5,
        5,
        6
      },
      aid2 {
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        5,
        6,
        6,
        6,
        7,
        8
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8
        },
        conformers {
          {
            x {
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              { -22274, 10, -4 },
              { 22273, 10, -4 },
              { 7598, 10, -4 },
              { -626, 10, -3 },
              { 626, 10, -3 },
              { -6478, 10, -4 },
              { 6479, 10, -4 }
            },
            y {
              { -16338, 10, -4 },
              { 678, 10, -3 },
              { -6783, 10, -4 },
              { 16339, 10, -4 },
              { -4296, 10, -4 },
              { 4299, 10, -4 },
              { -10876, 10, -4 },
              { 10877, 10, -4 }
            },
            z {
              { -10818, 10, -4 },
              { 6341, 10, -4 },
              { 6342, 10, -4 },
              { -10817, 10, -4 },
              { 4476, 10, -4 },
              { 4476, 10, -4 },
              { 13226, 10, -4 },
              { 13228, 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 "000019BC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 7117, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 33072, 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 {
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                  "16714656 1 18264202509274306394",
                  "18185500 45 17837198642927744022",
                  "20096714 4 18043550497083007793",
                  "21040471 1 17989218039859854051",
                  "23211744 25 15960604062648890263",
                  "24536 1 17752757206418259056",
                  "29004967 10 17603587396149582112",
                  "5084963 1 18408323289566451873",
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 28, 10, -1 },
                  { 188, 10, -2 },
                  { 132, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 32, 10, -2 },
                  { 0, 10, 0 },
                  { -105, 10, -2 },
                  { 0, 10, 0 },
                  { 92, 10, -2 },
                  { 0, 10, 0 },
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                  { -75, 10, -2 }
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 211585, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1134, 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 {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "5 0.46",
          "6 0.46"
        }
      },
      {
        urn {
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          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",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 hydrophobe",
          "1 3 hydrophobe",
          "1 4 hydrophobe",
          "3 1 2 5 hydrophobe",
          "3 3 4 6 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
    }
  }
}