PC-Compounds ::= {
  {
    id {
      id cid 122357
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12
      },
      aid2 {
        2,
        5,
        6,
        7,
        10,
        9,
        18,
        11,
        19,
        20,
        21,
        12,
        10,
        11,
        13,
        14,
        15,
        12,
        16,
        17
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 11,
        bottom 10,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 12,
        bottom 9,
        below 16,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
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          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
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              { -11129, 10, -4 },
              { 19002, 10, -4 },
              { 3073, 10, -3 },
              { -32288, 10, -4 },
              { -23611, 10, -4 },
              { -34315, 10, -4 },
              { 3133, 10, -3 },
              { 10773, 10, -4 },
              { -2763, 10, -4 },
              { 18101, 10, -4 },
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              { 9433, 10, -4 },
              { -7343, 10, -4 },
              { -1806, 10, -4 },
              { 1237, 10, -3 },
              { 11162, 10, -4 },
              { 27537, 10, -4 },
              { 34549, 10, -4 },
              { -41682, 10, -4 },
              { -31237, 10, -4 }
            },
            y {
              { 2326, 10, -4 },
              { -207, 10, -3 },
              { -17355, 10, -4 },
              { -2637, 10, -4 },
              { -10948, 10, -4 },
              { 12198, 10, -4 },
              { 8185, 10, -4 },
              { 15829, 10, -4 },
              { -11039, 10, -4 },
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              { 1247, 10, -4 },
              { 11978, 10, -4 },
              { -18239, 10, -4 },
              { -16924, 10, -4 },
              { -949, 10, -4 },
              { 5764, 10, -4 },
              { 16665, 10, -4 },
              { -1937, 10, -3 },
              { 5087, 10, -4 },
              { -10905, 10, -4 },
              { 17025, 10, -4 }
            },
            z {
              { 1356, 10, -4 },
              { 5464, 10, -4 },
              { -8236, 10, -4 },
              { 12231, 10, -4 },
              { -5521, 10, -4 },
              { -11203, 10, -4 },
              { 12483, 10, -4 },
              { -7178, 10, -4 },
              { 1607, 10, -4 },
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              { -7485, 10, -4 },
              { -4033, 10, -4 },
              { 16739, 10, -4 },
              { -834, 10, -3 },
              { -15045, 10, -4 }
            },
            data {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -185709, 10, -4 }
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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 { 45726, 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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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
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                },
                value fvec {
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                  { 152, 10, -2 },
                  { 108, 10, -2 },
                  { 223, 10, -2 },
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                  { 6, 10, -2 },
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              },
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 385753, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1327, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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            },
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          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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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"
        },
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          "11 0.34",
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          "18 0.4",
          "19 0.4",
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      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 1 5 6 7 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 6
    }
  }
}