PC-Compounds ::= {
  {
    id {
      id cid 9576089
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
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        8,
        8,
        10,
        10,
        11,
        11
      },
      aid2 {
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        6,
        8,
        9,
        20,
        9,
        7,
        17,
        18,
        7,
        12,
        13,
        9,
        14,
        10,
        15,
        16,
        11,
        19,
        21,
        22
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 2,
        top 8,
        bottom 6,
        below -1,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          8,
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          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
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              { -29806, 10, -4 },
              { -27042, 10, -4 },
              { -3853, 10, -4 },
              { -1755, 10, -3 },
              { 21955, 10, -4 },
              { -23309, 10, -4 },
              { 34272, 10, -4 },
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              { -18, 10, -4 },
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            },
            y {
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              { 538, 10, -3 },
              { -17127, 10, -4 },
              { -10008, 10, -4 },
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              { 25223, 10, -4 },
              { 5951, 10, -4 },
              { -9983, 10, -4 }
            },
            z {
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              { 16134, 10, -4 },
              { 3887, 10, -4 },
              { -12804, 10, -4 },
              { 297, 10, -3 },
              { -626, 10, -4 },
              { 4891, 10, -4 },
              { -6396, 10, -4 },
              { -2448, 10, -4 },
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              { -11721, 10, -4 },
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              { -1139, 10, -4 },
              { 4631, 10, -4 }
            },
            data {
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                  source "openeye.com",
                  release "2012.01.18"
                },
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35578, 10, -3 }
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              {
                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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                  software "OEShape",
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                },
                value fvec {
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              },
              {
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              {
                urn {
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                  software "OEShape",
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                  release "2012.01.18"
                },
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        },
        data {
          {
            urn {
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
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          datatype stringlist,
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          software "OEChem",
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        },
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      {
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      {
        urn {
          label "Features",
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          parameters "ImplicitMillsDean merged",
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          software "OEShape",
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          release "2012.11.26"
        },
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          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 3 4 9 anion"
        }
      }
    },
    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
    }
  }
}