PC-Compounds ::= {
  {
    id {
      id cid 5054
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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      },
      element {
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        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
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      },
      aid2 {
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        6,
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        10,
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      },
      order {
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        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 23866, 10, -4 },
              { -23868, 10, -4 },
              { 12079, 10, -4 },
              { -1208, 10, -3 },
              { -1, 10, -4 },
              { 12081, 10, -4 },
              { -12079, 10, -4 },
              { 2, 10, -4 },
              { -75, 10, -4 },
              { 21459, 10, -4 },
              { -21421, 10, -4 },
              { 3, 10, -4 },
              { 21998, 10, -4 },
              { -31197, 10, -4 }
            },
            y {
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              { 10332, 10, -4 },
              { 3531, 10, -4 },
              { 3529, 10, -4 },
              { 10504, 10, -4 },
              { -10418, 10, -4 },
              { -10419, 10, -4 },
              { -17392, 10, -4 },
              { 21376, 10, -4 },
              { -15907, 10, -4 },
              { -15972, 10, -4 },
              { -28254, 10, -4 },
              { 19879, 10, -4 },
              { 3937, 10, -4 }
            },
            z {
              { 3, 10, -4 },
              { 3, 10, -4 },
              { -2, 10, -4 },
              { -3, 10, -4 },
              { -3, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { 4, 10, -4 },
              { 2, 10, -4 },
              { 4, 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 "000013BE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 173003, 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 { 15223, 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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                  "18185500 45 17330273870797653963",
                  "20096714 4 18410856516737732299",
                  "21040471 1 18410574002399931076",
                  "23552423 10 18260550082276859334",
                  "241688 4 16898774883131238314",
                  "29004967 10 17975140837881171387"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 247, 10, -2 },
                  { 167, 10, -2 },
                  { 59, 10, -2 },
                  { 0, 10, 0 },
                  { 45, 10, -2 },
                  { 0, 10, 0 },
                  { -98, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 319042, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 871, 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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          "10 0.15",
          "11 0.15",
          "12 0.15",
          "13 0.45",
          "14 0.45",
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          "3 0.08",
          "4 0.08",
          "5 -0.15",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "9 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          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 {
          "3",
          "1 1 donor",
          "1 2 donor",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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 5
    }
  }
}