PC-Compounds ::= {
  {
    id {
      id cid 159940
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        7
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7
        },
        conformers {
          {
            x {
              { 8884, 10, -4 },
              { -11349, 10, -4 },
              { 13582, 10, -4 },
              { 13178, 10, -4 },
              { 8495, 10, -4 },
              { -16394, 10, -4 },
              { -16396, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -11818, 10, -4 },
              { 1284, 10, -3 },
              { -1022, 10, -4 },
              { -12615, 10, -4 },
              { 12614, 10, -4 }
            },
            z {
              { 315, 10, -4 },
              { -4472, 10, -4 },
              { -682, 10, -3 },
              { -5099, 10, -4 },
              { 14858, 10, -4 },
              { 606, 10, -4 },
              { 611, 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 "000270C400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 36773, 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 { 20364, 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 {
                  "16714656 1 17832151523831519614",
                  "20096714 4 18261395503217391373",
                  "21040471 1 18195520398764486949",
                  "24536 1 18339627997532748237",
                  "29004967 10 18340215072470607718",
                  "5943 1 11019377710881538218"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12241, 10, -2 },
                  { 215, 10, -2 },
                  { 132, 10, -2 },
                  { 96, 10, -2 },
                  { 51, 10, -2 },
                  { 6, 10, -2 },
                  { -29, 10, -2 },
                  { 0, 10, 0 },
                  { 12, 10, -2 },
                  { 14, 10, -2 },
                  { 17, 10, -2 },
                  { -32, 10, -2 },
                  { -5, 10, -2 },
                  { 1, 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 { 211461, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 81, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 1.45",
          "2 0.8",
          "3 -0.82",
          "4 -0.82",
          "5 -0.82",
          "6 -0.9",
          "7 -0.9"
        }
      },
      {
        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 { 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 {
          "4",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 1 3 4 5 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
    }
  }
}