PC-Compounds ::= {
  {
    id {
      id cid 63112
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
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      },
      aid2 {
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        8,
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        12,
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        10,
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        16,
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      },
      order {
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        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { -1676, 10, -3 },
              { -713, 10, -3 },
              { -23801, 10, -4 },
              { 3365, 10, -4 },
              { 313, 10, -4 },
              { 16736, 10, -4 },
              { 10508, 10, -4 },
              { -14064, 10, -4 },
              { 26929, 10, -4 },
              { 23821, 10, -4 },
              { -19917, 10, -4 },
              { 1931, 10, -3 },
              { 8307, 10, -4 },
              { -5036, 10, -4 },
              { 37316, 10, -4 },
              { 318, 10, -2 },
              { -27419, 10, -4 }
            },
            y {
              { -2073, 10, -3 },
              { 18248, 10, -4 },
              { 1106, 10, -4 },
              { 9031, 10, -4 },
              { -4676, 10, -4 },
              { 13077, 10, -4 },
              { -14231, 10, -4 },
              { -8758, 10, -4 },
              { 3541, 10, -4 },
              { -10065, 10, -4 },
              { 13458, 10, -4 },
              { 23638, 10, -4 },
              { -24866, 10, -4 },
              { 28153, 10, -4 },
              { 6719, 10, -4 },
              { -17435, 10, -4 },
              { 21524, 10, -4 }
            },
            z {
              { 5, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { -3, 10, -4 },
              { -3, 10, -4 },
              { 2, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 3, 10, -4 },
              { -4, 10, -4 },
              { 0, 10, 0 },
              { 5, 10, -4 },
              { -1, 10, -4 },
              { 3, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000F68800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 331611, 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 { 25431, 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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                  "12897270 3 18411138082056325926",
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                  "18185500 45 18338797939115324886",
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                  "19973954 147 18410577309651330068",
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                  "21040471 1 18338798884176973988",
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                  "23559900 14 18199193902464499662",
                  "241688 4 14951806847206190953",
                  "2748010 2 18267021850155711068",
                  "5084963 1 17986384490873147913",
                  "528886 8 18411414029341593850",
                  "66348 1 18411135874311273382"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 21054, 10, -2 },
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                  { 197, 10, -2 },
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                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 461848, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1122, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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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          "11 0.44",
          "12 0.15",
          "13 0.15",
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          "15 0.15",
          "16 0.15",
          "17 0.06",
          "2 -0.55",
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          "4 0.1",
          "5 0.09",
          "6 -0.15",
          "7 -0.15",
          "8 0.69",
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        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          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 2 donor",
          "1 3 donor",
          "6 2 3 4 5 8 11 rings",
          "6 4 5 6 7 9 10 rings"
        }
      }
    },
    count {
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      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}