PC-Compounds ::= {
  {
    id {
      id cid 21956663
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
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        5,
        5,
        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 {
              { 14594, 10, -4 },
              { 7067, 10, -4 },
              { 14827, 10, -4 },
              { -8913, 10, -4 },
              { 593, 10, -3 },
              { -16731, 10, -4 },
              { -16774, 10, -4 },
              { -8973, 10, -4 },
              { -17586, 10, -4 },
              { -12144, 10, -4 },
              { -26915, 10, -4 },
              { -17473, 10, -4 },
              { -12245, 10, -4 },
              { -27, 10, -1 }
            },
            y {
              { -14412, 10, -4 },
              { -567, 10, -4 },
              { 14653, 10, -4 },
              { 108, 10, -4 },
              { 98, 10, -4 },
              { -12396, 10, -4 },
              { 12516, 10, -4 },
              { 206, 10, -4 },
              { -13117, 10, -4 },
              { -21608, 10, -4 },
              { -12104, 10, -4 },
              { 13131, 10, -4 },
              { 21772, 10, -4 },
              { 12214, 10, -4 }
            },
            z {
              { 6406, 10, -4 },
              { -17786, 10, -4 },
              { 5737, 10, -4 },
              { 4801, 10, -4 },
              { 177, 10, -4 },
              { 428, 10, -4 },
              { 236, 10, -4 },
              { 15793, 10, -4 },
              { -10459, 10, -4 },
              { 4129, 10, -4 },
              { 4474, 10, -4 },
              { -10669, 10, -4 },
              { 3906, 10, -4 },
              { 4167, 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 "014F083700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 81223, 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 {
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                  "21040471 1 18263935332291378713",
                  "24536 1 18193529294617115745",
                  "29004967 10 17974007542183193411",
                  "5084963 1 17985272021535093128",
                  "5943 1 9022071558593526198"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14967, 10, -2 },
                  { 228, 10, -2 },
                  { 169, 10, -2 },
                  { 125, 10, -2 },
                  { 51, 10, -2 },
                  { 3, 10, -2 },
                  { 77, 10, -2 },
                  { 3, 10, -2 },
                  { -36, 10, -2 },
                  { -19, 10, -2 },
                  { -4, 10, -1 },
                  { -45, 10, -2 },
                  { -4, 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 { 244373, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1032, 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 {
              1,
              2
            }
          }
        }
      }
    },
    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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          "2 -0.29",
          "3 -0.29",
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        }
      },
      {
        urn {
          label "Count",
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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 {
          "1",
          "3 4 6 7 hydrophobe"
        }
      }
    },
    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
    }
  }
}