PC-Compounds ::= {
  {
    id {
      id cid 11182
    },
    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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        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 12025, 10, -4 },
              { -11907, 10, -4 },
              { 52, 10, -3 },
              { -24647, 10, -4 },
              { 2401, 10, -3 },
              { -11751, 10, -4 },
              { -11753, 10, -4 },
              { 58, 10, -3 },
              { 659, 10, -4 },
              { -25181, 10, -4 },
              { -33413, 10, -4 },
              { -25185, 10, -4 },
              { 24598, 10, -4 },
              { 3249, 10, -3 },
              { 24571, 10, -4 }
            },
            y {
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              { -5105, 10, -4 },
              { 3664, 10, -4 },
              { 3151, 10, -4 },
              { 2965, 10, -4 },
              { -11792, 10, -4 },
              { -11623, 10, -4 },
              { 10031, 10, -4 },
              { 10062, 10, -4 },
              { 9447, 10, -4 },
              { -3401, 10, -4 },
              { 9631, 10, -4 },
              { 9317, 10, -4 },
              { -3935, 10, -4 },
              { 9085, 10, -4 }
            },
            z {
              { -72, 10, -4 },
              { 66, 10, -4 },
              { -17, 10, -4 },
              { -23, 10, -4 },
              { 45, 10, -4 },
              { -8625, 10, -4 },
              { 8884, 10, -4 },
              { -8942, 10, -4 },
              { 8885, 10, -4 },
              { -8962, 10, -4 },
              { 42, 10, -4 },
              { 8784, 10, -4 },
              { -8846, 10, -4 },
              { -3, 10, -3 },
              { 91, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00002BAE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3592, 10, -3 }
              },
              {
                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"
                },
                value slist {
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                  "16714656 1 18410856555534797925",
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                  "29004967 10 15936412225541263568",
                  "5460574 1 9223232944476064385"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9703, 10, -2 },
                  { 362, 10, -2 },
                  { 75, 10, -2 },
                  { 6, 10, -1 },
                  { 27, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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                  { -2, 10, -2 },
                  { -1, 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 { 159832, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 681, 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 "2012.02.08"
            },
            value ivec {
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              6,
              4,
              3,
              7,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          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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          "5 0.28"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 1 acceptor",
          "1 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      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
    }
  }
}