PC-Compounds ::= {
  {
    id {
      id cid 10953
    },
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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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
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      },
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -3879, 10, -4 },
              { -22902, 10, -4 },
              { 11663, 10, -4 },
              { 181, 10, -2 },
              { -2664, 10, -4 },
              { 10311, 10, -4 },
              { -10628, 10, -4 },
              { 17212, 10, -4 },
              { 11925, 10, -4 },
              { 17904, 10, -4 },
              { 2857, 10, -3 },
              { -2883, 10, -4 },
              { -7743, 10, -4 },
              { 13847, 10, -4 },
              { 11736, 10, -4 }
            },
            y {
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              { -318, 10, -4 },
              { -11804, 10, -4 },
              { 561, 10, -4 },
              { -1275, 10, -3 },
              { 12698, 10, -4 },
              { -57, 10, -4 },
              { -2077, 10, -3 },
              { -11291, 10, -4 },
              { -71, 10, -4 },
              { 1355, 10, -4 },
              { -15389, 10, -4 },
              { -20709, 10, -4 },
              { 21609, 10, -4 },
              { 14473, 10, -4 }
            },
            z {
              { 582, 10, -4 },
              { -485, 10, -4 },
              { -306, 10, -3 },
              { 2833, 10, -4 },
              { 1745, 10, -4 },
              { -1764, 10, -4 },
              { 15, 10, -3 },
              { -9, 10, -3 },
              { -14014, 10, -4 },
              { 13779, 10, -4 },
              { -269, 10, -4 },
              { 12383, 10, -4 },
              { -3816, 10, -4 },
              { 3523, 10, -4 },
              { -12482, 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 "00002AC900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 73321, 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 { 10148, 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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                  "20096714 4 18338236084468202322",
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                  "23552423 10 17757004302389157494",
                  "29004967 10 18408327670084901619"
                }
              },
              {
                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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                  { 225, 10, -2 },
                  { 146, 10, -2 },
                  { 63, 10, -2 },
                  { 66, 10, -2 },
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                  { 3, 10, -2 },
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                  { -8, 10, -2 },
                  { 3, 10, -2 },
                  { 4, 10, -2 }
                }
              },
              {
                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 { 258149, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 784, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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            },
            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,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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        }
      },
      {
        urn {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 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 {
          "2",
          "1 2 acceptor",
          "6 1 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 7,
      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 1
    }
  }
}