PC-Compounds ::= {
  {
    id {
      id cid 867
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5
      },
      aid2 {
        6,
        10,
        7,
        11,
        6,
        7,
        6,
        7,
        8,
        9
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11
        },
        conformers {
          {
            x {
              { 23669, 10, -4 },
              { -23647, 10, -4 },
              { 13137, 10, -4 },
              { -13258, 10, -4 },
              { 55, 10, -4 },
              { 12701, 10, -4 },
              { -12657, 10, -4 },
              { 66, 10, -4 },
              { 52, 10, -4 },
              { 31981, 10, -4 },
              { -31954, 10, -4 }
            },
            y {
              { 8008, 10, -4 },
              { 8055, 10, -4 },
              { -12182, 10, -4 },
              { -12144, 10, -4 },
              { 8153, 10, -4 },
              { 37, 10, -4 },
              { 73, 10, -4 },
              { 144, 10, -2 },
              { 14393, 10, -4 },
              { 2799, 10, -4 },
              { 2836, 10, -4 }
            },
            z {
              { 72, 10, -4 },
              { 57, 10, -4 },
              { 2, 10, -3 },
              { 23, 10, -4 },
              { -63, 10, -4 },
              { -67, 10, -4 },
              { -43, 10, -4 },
              { 8932, 10, -4 },
              { -9061, 10, -4 },
              { 182, 10, -4 },
              { 143, 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 "0000036300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 39917, 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 { 36184, 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 {
                  "14390081 3 18201434804769897896",
                  "20096714 4 18410576167010668281",
                  "21040471 1 18410575071799328013",
                  "23552423 10 18261115157854087214",
                  "24536 1 18338503196974015879",
                  "29004967 10 17822301175146633336",
                  "5460574 1 9223232944555328577"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 12058, 10, -2 },
                  { 29, 10, -1 },
                  { 119, 10, -2 },
                  { 56, 10, -2 },
                  { 0, 10, 0 },
                  { 25, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -1 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 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 "2012.11.26"
                },
                value fval { 228241, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 74, 10, 0 }
              }
            }
          }
        },
        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,
              4,
              5,
              2,
              3,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.65",
          "10 0.5",
          "11 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 0.12",
          "6 0.66",
          "7 0.66"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 anion",
          "3 1 3 6 anion",
          "3 2 4 7 anion"
        }
      }
    },
    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
    }
  }
}