PC-Compounds ::= {
  {
    id {
      id cid 6580
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
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        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4
      },
      aid2 {
        4,
        5,
        5,
        8,
        9,
        5,
        6,
        7
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
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              { 7448, 10, -4 },
              { 14786, 10, -4 },
              { -7238, 10, -4 },
              { 5559, 10, -4 },
              { -714, 10, -3 },
              { -8878, 10, -4 },
              { 13055, 10, -4 },
              { 23794, 10, -4 }
            },
            y {
              { -505, 10, -4 },
              { -12822, 10, -4 },
              { 8644, 10, -4 },
              { 537, 10, -3 },
              { -686, 10, -4 },
              { 16291, 10, -4 },
              { 2173, 10, -4 },
              { 18635, 10, -4 },
              { 5764, 10, -4 }
            },
            z {
              { 4068, 10, -4 },
              { -432, 10, -4 },
              { 3262, 10, -4 },
              { -6012, 10, -4 },
              { -886, 10, -4 },
              { -5605, 10, -4 },
              { -16338, 10, -4 },
              { 2834, 10, -4 },
              { 694, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000019B400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 55517, 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 { 10148, 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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                  "20096714 4 17775283906211808505",
                  "21015797 1 8646481981264111828",
                  "24536 1 17603872174030015693",
                  "29004967 10 18186528708705158713",
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                }
              },
              {
                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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                  { 104, 10, -2 },
                  { 72, 10, -2 },
                  { 94, 10, -2 },
                  { 2, 10, -1 },
                  { -3, 10, -2 },
                  { -13, 10, -2 },
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                  { -32, 10, -2 },
                  { -2, 10, -2 },
                  { 11, 10, -2 },
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 158915, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 645, 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"
            },
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              5,
              4,
              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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          "4 0.35",
          "5 0.57",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 3 donor"
        }
      }
    },
    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 2
    }
  }
}