PC-Compounds ::= {
  {
    id {
      id cid 6106
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21,
        22
      },
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        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        9,
        22,
        9,
        6,
        20,
        21,
        5,
        7,
        8,
        10,
        6,
        11,
        12,
        9,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 5,
        bottom 9,
        below 13,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          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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              { 17313, 10, -4 },
              { -18021, 10, -4 },
              { -5643, 10, -4 },
              { 6249, 10, -4 },
              { -23423, 10, -4 },
              { -14509, 10, -4 },
              { 11464, 10, -4 },
              { -25824, 10, -4 },
              { -2445, 10, -4 },
              { -8798, 10, -4 },
              { 3267, 10, -4 },
              { -16488, 10, -4 },
              { -25447, 10, -4 },
              { -32828, 10, -4 },
              { -859, 10, -3 },
              { -9914, 10, -4 },
              { -23866, 10, -4 },
              { 14154, 10, -4 },
              { 19986, 10, -4 },
              { 14347, 10, -4 }
            },
            y {
              { -1286, 10, -3 },
              { -10509, 10, -4 },
              { 17545, 10, -4 },
              { 1905, 10, -4 },
              { 10793, 10, -4 },
              { 8408, 10, -4 },
              { 3183, 10, -4 },
              { -12719, 10, -4 },
              { -5747, 10, -4 },
              { 5084, 10, -4 },
              { 9573, 10, -4 },
              { 21273, 10, -4 },
              { 988, 10, -3 },
              { -803, 10, -4 },
              { 13661, 10, -4 },
              { -2347, 10, -4 },
              { -13871, 10, -4 },
              { -17963, 10, -4 },
              { -18167, 10, -4 },
              { 27159, 10, -4 },
              { 16785, 10, -4 },
              { -22013, 10, -4 }
            },
            z {
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              { -9426, 10, -4 },
              { 12, 10, -3 },
              { -4087, 10, -4 },
              { -6494, 10, -4 },
              { 2948, 10, -4 },
              { 1016, 10, -3 },
              { -6984, 10, -4 },
              { 109, 10, -3 },
              { -11114, 10, -4 },
              { -16937, 10, -4 },
              { -5531, 10, -4 },
              { 13375, 10, -4 },
              { 17629, 10, -4 },
              { 1261, 10, -3 },
              { 11155, 10, -4 },
              { -16109, 10, -4 },
              { 1398, 10, -4 },
              { -8823, 10, -4 },
              { 1372, 10, -4 },
              { -9694, 10, -4 },
              { 1146, 10, -3 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 137321, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30505, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "15310529 11 17386861507925892583",
                  "18185500 45 18268135642781900343",
                  "21040471 1 18049155876149393388",
                  "21922407 69 16628525185827166549",
                  "23552333 60 18196633293658043847",
                  "24536 1 17845921987930834575",
                  "29004967 10 17749113296251295537",
                  "5084963 1 18048299339353457868"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 159, 10, -2 },
                  { 107, 10, -2 },
                  { 76, 10, -2 },
                  { 6, 10, -2 },
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                  { 8, 10, -2 },
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                  { 1, 10, -1 },
                  { 13, 10, -2 },
                  { -22, 10, -2 },
                  { -23, 10, -2 }
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 313472, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 106, 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 "2010.05.05"
            },
            value ivec {
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              3
            }
          }
        }
      }
    },
    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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          "20 0.36",
          "21 0.36",
          "22 0.5",
          "3 -0.99",
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        }
      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        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 cation",
          "1 3 donor",
          "3 1 2 9 anion",
          "3 4 7 8 hydrophobe"
        }
      }
    },
    count {
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      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}