PC-Compounds ::= {
  {
    id {
      id cid 7929
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        3,
        4,
        7,
        3,
        5,
        8,
        9,
        6,
        10,
        6,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { -12079, 10, -4 },
              { 12081, 10, -4 },
              { 3, 10, -4 },
              { -12082, 10, -4 },
              { 12079, 10, -4 },
              { -3, 10, -4 },
              { -24997, 10, -4 },
              { 24998, 10, -4 },
              { 4, 10, -4 },
              { -21426, 10, -4 },
              { 21422, 10, -4 },
              { -4, 10, -4 },
              { -32905, 10, -4 },
              { -28097, 10, -4 },
              { -24088, 10, -4 },
              { 24107, 10, -4 },
              { 32925, 10, -4 },
              { 28061, 10, -4 }
            },
            y {
              { -3369, 10, -4 },
              { -3365, 10, -4 },
              { -10341, 10, -4 },
              { 1058, 10, -3 },
              { 10583, 10, -4 },
              { 17555, 10, -4 },
              { -10822, 10, -4 },
              { -1082, 10, -3 },
              { -21217, 10, -4 },
              { 16128, 10, -4 },
              { 16135, 10, -4 },
              { 28417, 10, -4 },
              { -5045, 10, -4 },
              { -12975, 10, -4 },
              { -20276, 10, -4 },
              { -20252, 10, -4 },
              { -5025, 10, -4 },
              { -13014, 10, -4 }
            },
            z {
              { 4, 10, -4 },
              { -6, 10, -4 },
              { 0, 10, 0 },
              { 4, 10, -4 },
              { -4, 10, -4 },
              { 0, 10, 0 },
              { -4, 10, -4 },
              { 5, 10, -4 },
              { 37, 10, -4 },
              { 25, 10, -4 },
              { 16, 10, -4 },
              { 11, 10, -4 },
              { -491, 10, -3 },
              { 1027, 10, -3 },
              { -5459, 10, -4 },
              { -5492, 10, -4 },
              { -4849, 10, -4 },
              { 10282, 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 "00001EF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 183641, 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 {
                  "10857977 72 18340472409746893970",
                  "14128692 85 18411144644787511742",
                  "18185500 45 18410012126125121195",
                  "21040471 1 17041479990573336805",
                  "23552423 10 18260272906356638158",
                  "241688 4 18409166580203373992",
                  "2748010 2 18410851066382048828",
                  "29004967 10 18263645241488758283"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16464, 10, -2 },
                  { 291, 10, -2 },
                  { 174, 10, -2 },
                  { 62, 10, -2 },
                  { 0, 10, 0 },
                  { 51, 10, -2 },
                  { 0, 10, 0 },
                  { -143, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 336122, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 914, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.14",
          "10 0.15",
          "11 0.15",
          "12 0.15",
          "2 -0.14",
          "3 -0.15",
          "4 -0.15",
          "5 -0.15",
          "6 -0.15",
          "7 0.14",
          "8 0.14",
          "9 0.15"
        }
      },
      {
        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",
          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}