PC-Compounds ::= {
  {
    id {
      id cid 62682
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        4,
        5
      },
      aid2 {
        3,
        4,
        6,
        7,
        3,
        5,
        8,
        9,
        10,
        11
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11
        },
        conformers {
          {
            x {
              { -14594, 10, -4 },
              { 14584, 10, -4 },
              { -7, 10, -4 },
              { -24916, 10, -4 },
              { 24909, 10, -4 },
              { -15638, 10, -4 },
              { -16668, 10, -4 },
              { 15643, 10, -4 },
              { 16687, 10, -4 },
              { -34476, 10, -4 },
              { 22649, 10, -4 }
            },
            y {
              { -111, 10, -4 },
              { 117, 10, -4 },
              { -2, 10, -3 },
              { 149, 10, -3 },
              { -1567, 10, -4 },
              { 11843, 10, -4 },
              { -13247, 10, -4 },
              { -11782, 10, -4 },
              { 13275, 10, -4 },
              { 1657, 10, -4 },
              { -8714, 10, -4 }
            },
            z {
              { -499, 10, -4 },
              { -487, 10, -4 },
              { 6831, 10, -4 },
              { 12017, 10, -4 },
              { 12014, 10, -4 },
              { -8651, 10, -4 },
              { -6291, 10, -4 },
              { -8717, 10, -4 },
              { -6217, 10, -4 },
              { 9608, 10, -4 },
              { 18418, 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 "0000F4DA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 30537, 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 { 40716, 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 {
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                  "15310529 11 17676782993180336678",
                  "21040471 1 17775013383391055579",
                  "23235687 12 18410856589709848405",
                  "24536 1 18131068233787267020",
                  "29004967 10 18341614785032109360",
                  "5084963 1 18339910623581903578"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15183, 10, -2 },
                  { 346, 10, -2 },
                  { 117, 10, -2 },
                  { 11, 10, -1 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 19, 10, -2 },
                  { 0, 10, 0 },
                  { 68, 10, -2 },
                  { 0, 10, 0 },
                  { -44, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -5, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 266727, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 996, 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 {
          "11",
          "1 1.67",
          "10 0.5",
          "11 0.5",
          "2 1.67",
          "3 -0.37",
          "4 -0.68",
          "5 -0.68",
          "6 -0.65",
          "7 -0.65",
          "8 -0.65",
          "9 -0.65"
        }
      },
      {
        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 { 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 {
          "8",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 4 6 7 anion",
          "4 2 5 8 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}