PC-Compounds ::= {
  {
    id {
      id cid 125094
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        18,
        19,
        20,
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      },
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        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9
      },
      aid2 {
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        18,
        6,
        19,
        7,
        20,
        9,
        21,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 8,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 9,
        bottom 5,
        below 10,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
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              { -8244, 10, -4 },
              { 20543, 10, -4 },
              { -29732, 10, -4 },
              { 7033, 10, -4 },
              { -5979, 10, -4 },
              { 19333, 10, -4 },
              { 6164, 10, -4 },
              { -18405, 10, -4 },
              { -4944, 10, -4 },
              { 18639, 10, -4 },
              { 28564, 10, -4 },
              { 4454, 10, -4 },
              { 15486, 10, -4 },
              { -1699, 10, -4 },
              { -20427, 10, -4 },
              { -17544, 10, -4 },
              { 264, 10, -3 },
              { -11184, 10, -4 },
              { 21016, 10, -4 },
              { -37461, 10, -4 }
            },
            y {
              { 11477, 10, -4 },
              { -10601, 10, -4 },
              { -1426, 10, -3 },
              { -389, 10, -3 },
              { 4713, 10, -4 },
              { -3593, 10, -4 },
              { -4112, 10, -4 },
              { 15514, 10, -4 },
              { 4752, 10, -4 },
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              { 185, 10, -2 },
              { -4192, 10, -4 },
              { -9834, 10, -4 },
              { 1637, 10, -4 }
            },
            z {
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              { -6507, 10, -4 },
              { -4215, 10, -4 },
              { 573, 10, -4 },
              { -62, 10, -3 },
              { 3398, 10, -4 },
              { 11422, 10, -4 },
              { -3823, 10, -4 },
              { -8463, 10, -4 },
              { 13169, 10, -4 },
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              { 11808, 10, -4 },
              { 9323, 10, -4 },
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              { -13517, 10, -4 },
              { -12809, 10, -4 },
              { 1831, 10, -3 },
              { -15154, 10, -4 },
              { -6284, 10, -4 }
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            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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                  source "openeye.com",
                  release "2012.11.26"
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40614, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
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                value fvec {
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 299929, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
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                value fval { 1026, 10, -1 }
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            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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          "7 0.28",
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        }
      },
      {
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          source "ncbi.nlm.nih.gov",
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        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
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        },
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          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}