PC-Compounds ::= {
  {
    id {
      id cid 10487
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5
      },
      element {
        i,
        i,
        i,
        i,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4
      },
      aid2 {
        5,
        5,
        5,
        5
      },
      order {
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5
        },
        conformers {
          {
            x {
              { 11701, 10, -4 },
              { -12452, 10, -4 },
              { 1233, 10, -3 },
              { -11579, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 13605, 10, -4 },
              { 10276, 10, -4 },
              { -12872, 10, -4 },
              { -1101, 10, -3 },
              { 1, 10, -4 }
            },
            z {
              { -10547, 10, -4 },
              { 13136, 10, -4 },
              { 10748, 10, -4 },
              { -13338, 10, -4 },
              { 1, 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 "000028F700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 109, 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 { 25907, 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 12012900003742381205",
                  "20711978 78 11037713952522746436",
                  "23552449 11 11165159762780207343",
                  "5943 1 13603752355332882432",
                  "68250623 7 11575322894385872148"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15064, 10, -2 },
                  { 205, 10, -2 },
                  { 205, 10, -2 },
                  { 205, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 3, 10, -2 },
                  { 7, 10, -2 },
                  { -5, 10, -2 },
                  { -34, 10, -2 },
                  { 3, 10, -2 },
                  { 34, 10, -2 },
                  { -9, 10, -2 },
                  { -146, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 199266, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1229, 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 "2010.07.16"
            },
            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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          "1 -0.19",
          "2 -0.19",
          "3 -0.19",
          "4 -0.19",
          "5 0.76"
        }
      },
      {
        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 { 0, 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",
          "5 1 2 3 4 5 hydrophobe"
        }
      }
    },
    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
    }
  }
}