PC-Compounds ::= {
  {
    id {
      id cid 6011936
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7
      },
      aid2 {
        6,
        13,
        7,
        4,
        5,
        8,
        6,
        9,
        7,
        10,
        11,
        12
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop 4,
        lbottom 8,
        right 5,
        rtop 10,
        rbottom 7,
        parity opposite,
        type planar
      },
      planar {
        left 4,
        ltop 3,
        lbottom 9,
        right 6,
        rtop 11,
        rbottom 1,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { -36407, 10, -4 },
              { 3557, 10, -3 },
              { 503, 10, -4 },
              { -12454, 10, -4 },
              { 11975, 10, -4 },
              { -23946, 10, -4 },
              { 2476, 10, -3 },
              { 629, 10, -4 },
              { -12705, 10, -4 },
              { 12362, 10, -4 },
              { -24687, 10, -4 },
              { 24057, 10, -4 },
              { -3532, 10, -3 }
            },
            y {
              { -1948, 10, -4 },
              { -202, 10, -3 },
              { 3267, 10, -4 },
              { -3135, 10, -4 },
              { -363, 10, -3 },
              { 3719, 10, -4 },
              { 3747, 10, -4 },
              { 14141, 10, -4 },
              { -14001, 10, -4 },
              { -14463, 10, -4 },
              { 14506, 10, -4 },
              { 14752, 10, -4 },
              { -11617, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 1, 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 "005BBC2000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 46108, 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 {
                  "11062470 55 18409449189114585069",
                  "14325111 11 18410855455833239970",
                  "14390081 3 18342173366824702425",
                  "29004967 10 15285359500708416184",
                  "5460574 1 9223230749647568833"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13232, 10, -2 },
                  { 578, 10, -2 },
                  { 69, 10, -2 },
                  { 59, 10, -2 },
                  { 22, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -12, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 244414, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 827, 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 "2012.02.08"
            },
            value ivec {
              1,
              2,
              5,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.53",
          "10 0.15",
          "11 0.15",
          "12 0.06",
          "13 0.45",
          "2 -0.57",
          "3 -0.15",
          "4 -0.15",
          "5 -0.14",
          "6 -0.07",
          "7 0.5",
          "8 0.15",
          "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 { 2, 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 donor",
          "1 2 acceptor"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}