PC-Compounds ::= {
  {
    id {
      id cid 5460005
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        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,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9
      },
      aid2 {
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        16,
        6,
        17,
        8,
        19,
        9,
        6,
        7,
        10,
        8,
        11,
        9,
        12,
        13,
        14,
        15,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 6,
        below 10,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 5,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          5,
          6,
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          9,
          10,
          11,
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          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
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              { -17868, 10, -4 },
              { -31912, 10, -4 },
              { 31695, 10, -4 },
              { 3666, 10, -4 },
              { -11402, 10, -4 },
              { 11575, 10, -4 },
              { -18109, 10, -4 },
              { 26366, 10, -4 },
              { 746, 10, -3 },
              { -13167, 10, -4 },
              { 824, 10, -3 },
              { 10436, 10, -4 },
              { -1365, 10, -3 },
              { -17635, 10, -4 },
              { 4212, 10, -4 },
              { -1389, 10, -3 },
              { 32408, 10, -4 },
              { -35812, 10, -4 }
            },
            y {
              { 9173, 10, -4 },
              { 14517, 10, -4 },
              { -8741, 10, -4 },
              { 3181, 10, -4 },
              { 3866, 10, -4 },
              { 1745, 10, -4 },
              { -9159, 10, -4 },
              { -7215, 10, -4 },
              { -7367, 10, -4 },
              { 11323, 10, -4 },
              { -2439, 10, -4 },
              { -16602, 10, -4 },
              { -13377, 10, -4 },
              { -17186, 10, -4 },
              { -2724, 10, -4 },
              { 2187, 10, -4 },
              { 19921, 10, -4 },
              { -16535, 10, -4 },
              { -14442, 10, -4 }
            },
            z {
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              { -4992, 10, -4 },
              { 2023, 10, -4 },
              { 1666, 10, -4 },
              { -2979, 10, -4 },
              { -5181, 10, -4 },
              { -4243, 10, -4 },
              { 5227, 10, -4 },
              { -16, 10, -2 },
              { -1006, 10, -3 },
              { -15163, 10, -4 },
              { 3061, 10, -4 },
              { -14282, 10, -4 },
              { 551, 10, -3 },
              { 15196, 10, -4 },
              { 166, 10, -2 },
              { -1203, 10, -3 },
              { -2737, 10, -4 },
              { 8867, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0053502500000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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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 { 35539, 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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                  "15310529 11 18408319977925159390",
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                  "23552423 10 17896044247701401398",
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                }
              },
              {
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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",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 298972, 10, -3 }
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              {
                urn {
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                value fval { 101, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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        }
      }
    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
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          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "17 0.4",
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          "19 0.4",
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          "6 0.28",
          "7 0.06",
          "8 0.28",
          "9 0.45"
        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
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        },
        value fval { 4, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 2 acceptor",
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          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor"
        }
      }
    },
    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 2
    }
  }
}