PC-Compounds ::= {
  {
    id {
      id cid 278
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        6,
        7,
        7,
        7
      },
      aid2 {
        2,
        3,
        4,
        5,
        8,
        9,
        10,
        8,
        8,
        11,
        12
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -11451, 10, -4 },
              { 3165, 10, -4 },
              { -21477, 10, -4 },
              { -12608, 10, -4 },
              { -13935, 10, -4 },
              { 15807, 10, -4 },
              { 25568, 10, -4 },
              { 14931, 10, -4 },
              { -31131, 10, -4 },
              { -20455, 10, -4 },
              { 35129, 10, -4 },
              { 24206, 10, -4 }
            },
            y {
              { 102, 10, -4 },
              { -6831, 10, -4 },
              { -12581, 10, -4 },
              { 5993, 10, -4 },
              { 9999, 10, -4 },
              { 12099, 10, -4 },
              { -8711, 10, -4 },
              { -7, 10, -3 },
              { -11011, 10, -4 },
              { 11369, 10, -4 },
              { -5363, 10, -4 },
              { -18718, 10, -4 }
            },
            z {
              { -807, 10, -4 },
              { -1077, 10, -4 },
              { -628, 10, -4 },
              { 14206, 10, -4 },
              { -1181, 10, -3 },
              { 971, 10, -4 },
              { -691, 10, -4 },
              { -165, 10, -4 },
              { -1381, 10, -4 },
              { 16603, 10, -4 },
              { -146, 10, -4 },
              { -1641, 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 "0000011600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -255735, 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 { 30482, 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 {
                  "20096714 4 18272094906796631056",
                  "21040471 1 17607225585409914885",
                  "24536 1 17989487398628275566",
                  "29004967 10 17824263923951298675",
                  "5084963 1 18409166636238252666"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13416, 10, -2 },
                  { 307, 10, -2 },
                  { 117, 10, -2 },
                  { 93, 10, -2 },
                  { 101, 10, -2 },
                  { 0, 10, 0 },
                  { 13, 10, -2 },
                  { -63, 10, -2 },
                  { -8, 10, -2 },
                  { -1, 10, -1 },
                  { -8, 10, -2 },
                  { -5, 10, -1 },
                  { 28, 10, -2 },
                  { 9, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 23971, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 871, 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,
              4,
              2,
              6,
              5,
              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 {
          "12",
          "1 1.51",
          "10 0.5",
          "11 0.37",
          "12 0.37",
          "2 -0.42",
          "3 -0.77",
          "4 -0.77",
          "5 -0.7",
          "6 -0.57",
          "7 -0.8",
          "8 0.78",
          "9 0.5"
        }
      },
      {
        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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "4 1 3 4 5 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 2
    }
  }
}