PC-Compounds ::= {
  {
    id {
      id cid 6451477
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7
      },
      aid2 {
        6,
        7,
        3,
        4,
        8,
        5,
        9,
        6,
        10,
        7,
        11,
        12,
        13
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { -16033, 10, -4 },
              { 14616, 10, -4 },
              { 14604, 10, -4 },
              { 3206, 10, -4 },
              { 318, 10, -3 },
              { -9775, 10, -4 },
              { -9798, 10, -4 },
              { 24225, 10, -4 },
              { 24205, 10, -4 },
              { 5683, 10, -4 },
              { 5638, 10, -4 },
              { -17381, 10, -4 },
              { -17416, 10, -4 }
            },
            y {
              { -13, 10, -4 },
              { -667, 10, -3 },
              { 6695, 10, -4 },
              { -15388, 10, -4 },
              { 15392, 10, -4 },
              { -12133, 10, -4 },
              { 12118, 10, -4 },
              { -11752, 10, -4 },
              { 11794, 10, -4 },
              { -25974, 10, -4 },
              { 25982, 10, -4 },
              { -19858, 10, -4 },
              { 1983, 10, -3 }
            },
            z {
              { 522, 10, -4 },
              { 26, 10, -3 },
              { 262, 10, -4 },
              { -365, 10, -4 },
              { -365, 10, -4 },
              { -156, 10, -4 },
              { -157, 10, -4 },
              { 745, 10, -4 },
              { 747, 10, -4 },
              { -921, 10, -4 },
              { -922, 10, -4 },
              { -503, 10, -4 },
              { -506, 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 "0062711500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 219049, 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 { 10148, 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 {
                  "16714656 1 18410586084427732516",
                  "18185500 45 17834673077619319198",
                  "20096714 4 16104733540202070442",
                  "21040471 1 18410856525354066628"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13819, 10, -2 },
                  { 188, 10, -2 },
                  { 182, 10, -2 },
                  { 6, 10, -1 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -7, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 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 { 277038, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 791, 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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          "1 -0.15",
          "10 0.15",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "2 -0.15",
          "3 -0.15",
          "4 -0.15",
          "5 -0.15",
          "6 -0.07",
          "7 -0.07",
          "8 0.15",
          "9 0.15"
        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, -1 }
      },
      {
        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 acceptor",
          "7 1 2 3 4 5 6 7 rings"
        }
      }
    },
    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
    }
  }
}