PC-Compounds ::= {
  {
    id {
      id cid 26985
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        4
      },
      aid2 {
        2,
        3,
        5,
        6,
        4,
        7,
        8,
        9,
        10
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
              { 10224, 10, -4 },
              { -10224, 10, -4 },
              { 15149, 10, -4 },
              { -15152, 10, -4 },
              { 14747, 10, -4 },
              { 13065, 10, -4 },
              { -14741, 10, -4 },
              { -13068, 10, -4 },
              { 12755, 10, -4 },
              { -11754, 10, -4 }
            },
            y {
              { -79, 10, -3 },
              { 783, 10, -4 },
              { 6771, 10, -4 },
              { -665, 10, -3 },
              { 6835, 10, -4 },
              { -14943, 10, -4 },
              { -6952, 10, -4 },
              { 14946, 10, -4 },
              { 16316, 10, -4 },
              { -2764, 10, -4 }
            },
            z {
              { 843, 10, -4 },
              { 851, 10, -4 },
              { -12723, 10, -4 },
              { -12783, 10, -4 },
              { 12307, 10, -4 },
              { -441, 10, -4 },
              { 12244, 10, -4 },
              { -297, 10, -4 },
              { -13354, 10, -4 },
              { -21185, 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 "0000696900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 31472, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40718, 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 {
                  "21040471 1 18117560630492971913",
                  "24536 1 18113053826666731889",
                  "29004967 10 18196636605062043779",
                  "5084963 1 17975135344739650149",
                  "5943 1 12492889799493755817"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 13712, 10, -2 },
                  { 226, 10, -2 },
                  { 124, 10, -2 },
                  { 124, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -6, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 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 "2012.11.26"
                },
                value fval { 237142, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 913, 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,
              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 {
          "10",
          "1 1.48",
          "10 0.5",
          "2 1.48",
          "3 -0.68",
          "4 -0.68",
          "5 -0.65",
          "6 -0.65",
          "7 -0.65",
          "8 -0.65",
          "9 0.5"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "8",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 1 3 5 6 anion",
          "4 2 4 7 8 anion"
        }
      }
    },
    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
    }
  }
}