PC-Compounds ::= {
  {
    id {
      id cid 11120
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        5,
        7,
        6,
        8,
        5,
        6,
        6,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        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 {
              { -16266, 10, -4 },
              { 16266, 10, -4 },
              { -817, 10, -3 },
              { 817, 10, -3 },
              { -68, 10, -2 },
              { 68, 10, -2 },
              { -29769, 10, -4 },
              { 29769, 10, -4 },
              { -3171, 10, -3 },
              { -31716, 10, -4 },
              { -36416, 10, -4 },
              { 36417, 10, -4 },
              { 31711, 10, -4 },
              { 31714, 10, -4 }
            },
            y {
              { -6284, 10, -4 },
              { 6283, 10, -4 },
              { 154, 10, -2 },
              { -154, 10, -2 },
              { 332, 10, -3 },
              { -3319, 10, -4 },
              { -1552, 10, -4 },
              { 1551, 10, -4 },
              { 436, 10, -3 },
              { 4363, 10, -4 },
              { -10231, 10, -4 },
              { 1023, 10, -3 },
              { -4363, 10, -4 },
              { -4362, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { 3, 10, -4 },
              { 4, 10, -4 },
              { 1, 10, -4 },
              { -5, 10, -4 },
              { -4, 10, -4 },
              { -9006, 10, -4 },
              { 8994, 10, -4 },
              { -7, 10, -4 },
              { -5, 10, -4 },
              { -9004, 10, -4 },
              { 8996, 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 "00002B7000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 128183, 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 {
                  "10857977 72 18338790234075806481",
                  "11062470 55 16877659076063168829",
                  "12897270 3 18410573980867059477",
                  "14325111 11 18410574002658413408",
                  "15310529 11 14548746079531577608",
                  "16714656 1 18341050808476035198",
                  "21040471 1 18338516460012497410",
                  "23552423 10 18117563933206790902",
                  "24536 1 18123171425296631972",
                  "29004967 10 18334301984872528875",
                  "5084963 1 18272373070506595808",
                  "5460574 1 9223236242873778179"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14116, 10, -2 },
                  { 397, 10, -2 },
                  { 118, 10, -2 },
                  { 56, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 266539, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 88, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.43",
          "2 -0.43",
          "3 -0.57",
          "4 -0.57",
          "5 0.72",
          "6 0.72",
          "7 0.28",
          "8 0.28"
        }
      },
      {
        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 { 3, 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 3 acceptor",
          "1 4 acceptor"
        }
      }
    },
    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
    }
  }
}