PC-Compounds ::= {
  {
    id {
      id cid 6227
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8
      },
      element {
        br,
        o,
        o,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        2,
        2,
        3,
        4,
        4,
        4
      },
      aid2 {
        4,
        5,
        8,
        5,
        5,
        6,
        7
      },
      order {
        single,
        single,
        single,
        double,
        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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              { -17189, 10, -4 },
              { -4837, 10, -4 },
              { 5803, 10, -4 },
              { -5663, 10, -4 },
              { 6496, 10, -4 },
              { 5113, 10, -4 },
              { -24632, 10, -4 }
            },
            y {
              { -731, 10, -4 },
              { 5836, 10, -4 },
              { -12931, 10, -4 },
              { 8553, 10, -4 },
              { -727, 10, -4 },
              { 11076, 10, -4 },
              { 17493, 10, -4 },
              { -356, 10, -4 }
            },
            z {
              { 2286, 10, -4 },
              { 2347, 10, -4 },
              { -1064, 10, -4 },
              { -3057, 10, -4 },
              { -512, 10, -4 },
              { -13647, 10, -4 },
              { 3172, 10, -4 },
              { 3927, 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 "0000185300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 43707, 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 { 20355, 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 18335143046874961948",
                  "20096714 4 18410014346776213536",
                  "21015797 1 9580758919950271845",
                  "21040471 1 18340210704267237172",
                  "29004967 10 16081089273012922384",
                  "5460574 1 9367345937939780512",
                  "5943 1 14950758024808770589"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 247, 10, -2 },
                  { 107, 10, -2 },
                  { 65, 10, -2 },
                  { 93, 10, -2 },
                  { 18, 10, -2 },
                  { -1, 10, -2 },
                  { -9, 10, -2 },
                  { -33, 10, -2 },
                  { -13, 10, -2 },
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                  { 1, 10, -1 },
                  { -3, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 161425, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 681, 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 {
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              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 {
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          "3 -0.57",
          "4 0.29",
          "5 0.66",
          "8 0.5"
        }
      },
      {
        urn {
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          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 {
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          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 5 anion"
        }
      }
    },
    count {
      heavy-atom 5,
      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
    }
  }
}