PC-Compounds ::= {
  {
    id {
      id cid 16493869
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        13,
        13,
        14,
        14
      },
      aid2 {
        7,
        11,
        10,
        12,
        12,
        14,
        22,
        7,
        9,
        10,
        8,
        15,
        10,
        16,
        17,
        11,
        12,
        18,
        13,
        14,
        19,
        20,
        21
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 8,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 11,
        bottom 12,
        below 18,
        parity any,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 1,
        lbottom 9,
        right 13,
        rtop 19,
        rbottom 14,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { -14198, 10, -4 },
              { -38488, 10, -4 },
              { 1371, 10, -3 },
              { 15873, 10, -4 },
              { 28906, 10, -4 },
              { -9, 10, -4 },
              { 24438, 10, -4 },
              { -4584, 10, -4 },
              { -8122, 10, -4 },
              { -16169, 10, -4 },
              { -26283, 10, -4 },
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              { 38134, 10, -4 },
              { 29489, 10, -4 },
              { -319, 10, -4 },
              { -18404, 10, -4 },
              { -23431, 10, -4 },
              { -28076, 10, -4 },
              { -45023, 10, -4 }
            },
            y {
              { 1586, 10, -3 },
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              { -23486, 10, -4 },
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              { -459, 10, -3 },
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              { 24566, 10, -4 },
              { -1697, 10, -4 },
              { 1462, 10, -3 },
              { 307, 10, -3 }
            },
            z {
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              { 1694, 10, -3 },
              { -3041, 10, -4 },
              { -3777, 10, -4 },
              { 1386, 10, -4 },
              { 10514, 10, -4 },
              { 2843, 10, -4 },
              { -3042, 10, -4 },
              { -6594, 10, -4 },
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              { -2041, 10, -4 },
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              { -13938, 10, -4 },
              { 1538, 10, -4 },
              { -14755, 10, -4 },
              { -19554, 10, -4 },
              { -9923, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
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                  release "2009.12.11"
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              {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 311214, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 40652, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "6333449 129 18339635754270051895",
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                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 183, 10, -2 },
                  { 123, 10, -2 },
                  { 1, 10, 0 },
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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              {
                urn {
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        data {
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            urn {
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              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
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              9,
              5,
              2,
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              6,
              3,
              7
            }
          }
        }
      }
    },
    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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          release "2012.11.26"
        },
        value fval { 26, 10, -1 }
      },
      {
        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 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "3 3 4 12 anion",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}