PC-Compounds ::= {
  {
    id {
      id cid 7840
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        br,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4
      },
      aid2 {
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 22106, 10, -4 },
              { -617, 10, -3 },
              { 4292, 10, -4 },
              { -20227, 10, -4 },
              { -5031, 10, -4 },
              { -4836, 10, -4 },
              { 3574, 10, -4 },
              { 371, 10, -3 },
              { -2764, 10, -3 },
              { -21815, 10, -4 },
              { -22035, 10, -4 }
            },
            y {
              { 183, 10, -3 },
              { 4983, 10, -4 },
              { -6017, 10, -4 },
              { -797, 10, -4 },
              { 11272, 10, -4 },
              { 11537, 10, -4 },
              { -12326, 10, -4 },
              { -12259, 10, -4 },
              { 7256, 10, -4 },
              { -6825, 10, -4 },
              { -7128, 10, -4 }
            },
            z {
              { -105, 10, -4 },
              { 14, 10, -3 },
              { 102, 10, -4 },
              { -136, 10, -4 },
              { 9051, 10, -4 },
              { -8552, 10, -4 },
              { -8801, 10, -4 },
              { 906, 10, -3 },
              { -92, 10, -4 },
              { -9136, 10, -4 },
              { 861, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00001EA000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -21337, 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 {
                  "139733 1 9007057967644567817",
                  "16714656 1 18273215317550620670",
                  "20096714 4 18410856581483995128",
                  "21015797 1 9222354434696014411",
                  "5460574 1 9295291638067811616"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 8826, 10, -2 },
                  { 318, 10, -2 },
                  { 8, 10, -1 },
                  { 65, 10, -2 },
                  { 36, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -18, 10, -2 },
                  { 2, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { 7, 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 { 13125, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 662, 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,
              3,
              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 {
          "2",
          "1 -0.23",
          "3 0.23"
        }
      },
      {
        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 { 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 1 hydrophobe",
          "1 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 4,
      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
    }
  }
}