PC-Compounds ::= {
  {
    id {
      id cid 96917
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        s,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6
      },
      aid2 {
        3,
        6,
        4,
        4,
        8,
        5,
        6,
        7,
        9
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { 16505, 10, -4 },
              { -20592, 10, -4 },
              { 6, 10, -4 },
              { -8371, 10, -4 },
              { -305, 10, -4 },
              { 12758, 10, -4 },
              { -4697, 10, -4 },
              { -3331, 10, -4 },
              { 2051, 10, -3 }
            },
            y {
              { 7878, 10, -4 },
              { 663, 10, -4 },
              { 11622, 10, -4 },
              { 632, 10, -4 },
              { -11799, 10, -4 },
              { -8996, 10, -4 },
              { -21648, 10, -4 },
              { 21198, 10, -4 },
              { -16537, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 1, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { -2, 10, -4 },
              { -4, 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 "00017A9500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 56093, 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 { 15223, 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 18337398248313405604",
                  "20096714 4 18339361967242603048",
                  "21015797 1 9222069656868393066",
                  "21040471 1 18338516464270456992",
                  "29004967 10 18261119555836989673",
                  "5943 1 13282496764619860986"
                }
              },
              {
                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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                  { 13, 10, -1 },
                  { 6, 10, -1 },
                  { 37, 10, -2 },
                  { 13, 10, -2 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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                  { -6, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 223709, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 726, 10, -1 }
              }
            }
          }
        },
        data {
          {
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              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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            }
          }
        }
      }
    },
    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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          "4 0.62",
          "5 -0.14",
          "6 -0.05",
          "7 0.15",
          "8 0.37",
          "9 0.15"
        }
      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 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 3 donor",
          "5 1 3 4 5 6 rings"
        }
      }
    },
    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 2
    }
  }
}