PC-Compounds ::= {
  {
    id {
      id cid 439351
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        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,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11
      },
      aid2 {
        7,
        20,
        9,
        21,
        11,
        22,
        12,
        13,
        23,
        13,
        8,
        10,
        13,
        9,
        14,
        15,
        11,
        16,
        12,
        17,
        18,
        12,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 10,
        bottom 8,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 9,
        bottom 12,
        below 19,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
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              { -17261, 10, -4 },
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              { 9971, 10, -4 },
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              { 3421, 10, -4 },
              { -19003, 10, -4 },
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              { 35209, 10, -4 }
            },
            y {
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              { 879, 10, -4 },
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              { -2653, 10, -4 },
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              { 474, 10, -4 },
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              { -2707, 10, -4 },
              { -4573, 10, -4 },
              { -23344, 10, -4 },
              { 7512, 10, -4 },
              { -3352, 10, -4 }
            },
            z {
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              { 444, 10, -4 },
              { -421, 10, -4 },
              { -557, 10, -4 },
              { 15079, 10, -4 },
              { -5803, 10, -4 },
              { -243, 10, -3 },
              { 145, 10, -4 },
              { -3239, 10, -4 },
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              { -21002, 10, -4 },
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              { 5149, 10, -4 },
              { 17684, 10, -4 }
            },
            data {
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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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 { 55907, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
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                  software "PubChem",
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                }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
                urn {
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                  version "2.1",
                  software "PubChem",
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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",
              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",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      {
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          source "ncbi.nlm.nih.gov",
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        },
        value fval { 2, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 5 6 13 anion",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}