PC-Compounds ::= {
  {
    id {
      id cid 65041
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
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      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13
      },
      aid2 {
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        18,
        9,
        19,
        10,
        21,
        11,
        22,
        12,
        23,
        12,
        13,
        9,
        10,
        14,
        11,
        15,
        12,
        16,
        13,
        17,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 8,
        bottom 11,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 8,
        bottom 12,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 13,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          8,
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          10,
          11,
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
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              { -26525, 10, -4 },
              { 20421, 10, -4 },
              { -12678, 10, -4 },
              { -30303, 10, -4 },
              { 39361, 10, -4 },
              { -572, 10, -3 },
              { 6502, 10, -4 },
              { -1521, 10, -3 },
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              { -20487, 10, -4 },
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              { -2347, 10, -4 },
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              { -15895, 10, -4 }
            },
            y {
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              { -3661, 10, -4 },
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              { 1888, 10, -3 },
              { -1667, 10, -3 },
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              { -649, 10, -4 },
              { -27562, 10, -4 }
            },
            z {
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              { -13351, 10, -4 },
              { -14549, 10, -4 },
              { 198, 10, -3 },
              { 8884, 10, -4 },
              { 636, 10, -4 },
              { -1461, 10, -4 },
              { 5459, 10, -4 },
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              { -18465, 10, -4 },
              { -20942, 10, -4 },
              { 8483, 10, -4 }
            },
            data {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 162528, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60996, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                }
              },
              {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
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                },
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              {
                urn {
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                  release "2012.11.26"
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        data {
          {
            urn {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2012.02.08"
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            value ivec {
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    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
          datatype stringlist,
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      },
      {
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      {
        urn {
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          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 5 6 12 anion"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 41
    }
  }
}