PC-Compounds ::= {
  {
    id {
      id cid 10486
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        cl,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { 17293, 10, -4 },
              { -682, 10, -4 },
              { -5545, 10, -4 },
              { -5534, 10, -4 },
              { -5532, 10, -4 },
              { -2014, 10, -4 },
              { -2014, 10, -4 },
              { -16495, 10, -4 },
              { -2003, 10, -4 },
              { -1994, 10, -4 },
              { -16483, 10, -4 },
              { -1999, 10, -4 },
              { -1992, 10, -4 },
              { -16481, 10, -4 }
            },
            y {
              { 2, 10, -4 },
              { 0, 10, 0 },
              { 974, 10, -4 },
              { 12048, 10, -4 },
              { -13024, 10, -4 },
              { -7497, 10, -4 },
              { 10172, 10, -4 },
              { 1005, 10, -4 },
              { 2147, 10, -3 },
              { 11607, 10, -4 },
              { 12435, 10, -4 },
              { -21778, 10, -4 },
              { -13976, 10, -4 },
              { -13446, 10, -4 }
            },
            z {
              { 8, 10, -4 },
              { -1, 10, -4 },
              { 14469, 10, -4 },
              { -8082, 10, -4 },
              { -6394, 10, -4 },
              { 2046, 10, -3 },
              { 19271, 10, -4 },
              { 14929, 10, -4 },
              { -3738, 10, -4 },
              { -18446, 10, -4 },
              { -8348, 10, -4 },
              { -825, 10, -4 },
              { -16723, 10, -4 },
              { -6605, 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 "000028F600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 71762, 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 { 5074, 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 {
                  "139733 1 11783839987668430830",
                  "20096714 4 17463392937673713948",
                  "21015797 1 12720391077114514505",
                  "5943 1 13513021334440013447"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10477, 10, -2 },
                  { 145, 10, -2 },
                  { 124, 10, -2 },
                  { 124, 10, -2 },
                  { 97, 10, -2 },
                  { 6, 10, -2 },
                  { -44, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -35, 10, -2 },
                  { 45, 10, -2 },
                  { -35, 10, -2 },
                  { -6, 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 { 173119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 75, 10, 0 }
              }
            }
          }
        },
        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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
          "1 -0.29",
          "2 0.29"
        }
      },
      {
        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 {
          "1",
          "4 2 3 4 5 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
    }
  }
}