PC-Compounds ::= {
  {
    id {
      id cid 13568
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
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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,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 20684, 10, -4 },
              { -20683, 10, -4 },
              { 26211, 10, -4 },
              { -26212, 10, -4 },
              { 6005, 10, -4 },
              { -6005, 10, -4 },
              { 24285, 10, -4 },
              { 24488, 10, -4 },
              { -2449, 10, -3 },
              { -24279, 10, -4 },
              { 37155, 10, -4 },
              { 23004, 10, -4 },
              { 228, 10, -2 },
              { -22799, 10, -4 },
              { -2301, 10, -3 },
              { -37156, 10, -4 }
            },
            y {
              { 4718, 10, -4 },
              { 4718, 10, -4 },
              { -9425, 10, -4 },
              { -9425, 10, -4 },
              { 4707, 10, -4 },
              { 4706, 10, -4 },
              { 9745, 10, -4 },
              { 10383, 10, -4 },
              { 10387, 10, -4 },
              { 9741, 10, -4 },
              { -9239, 10, -4 },
              { -14641, 10, -4 },
              { -15282, 10, -4 },
              { -15285, 10, -4 },
              { -14637, 10, -4 },
              { -9237, 10, -4 }
            },
            z {
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              { -245, 10, -4 },
              { -208, 10, -4 },
              { 208, 10, -4 },
              { 73, 10, -4 },
              { -69, 10, -4 },
              { 9286, 10, -4 },
              { -8331, 10, -4 },
              { 8323, 10, -4 },
              { -9293, 10, -4 },
              { -76, 10, -4 },
              { -9292, 10, -4 },
              { 8399, 10, -4 },
              { -8395, 10, -4 },
              { 9296, 10, -4 },
              { 71, 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 "0000350000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -37093, 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 { 10149, 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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                  "29004967 10 18131350812744724080",
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                }
              },
              {
                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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                  { 106, 10, -2 },
                  { 62, 10, -2 },
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                  { 0, 10, 0 },
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                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 214944, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 8, 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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          "5 -0.2",
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        }
      },
      {
        urn {
          label "Count",
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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 {
          "2",
          "1 3 hydrophobe",
          "1 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}