PC-Compounds ::= {
  {
    id {
      id cid 61172
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value -1
        },
        {
          aid 5,
          value 1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7
      },
      aid2 {
        5,
        6,
        5,
        6,
        7,
        7,
        8,
        9
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { 16276, 10, -4 },
              { -1628, 10, -3 },
              { 16673, 10, -4 },
              { -16667, 10, -4 },
              { 11943, 10, -4 },
              { -11945, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 1, 10, -4 }
            },
            y {
              { 111, 10, -2 },
              { 11098, 10, -4 },
              { -10925, 10, -4 },
              { -10927, 10, -4 },
              { -2, 10, -3 },
              { -22, 10, -4 },
              { -305, 10, -4 },
              { 8554, 10, -4 },
              { -9537, 10, -4 }
            },
            z {
              { -263, 10, -3 },
              { -2629, 10, -4 },
              { -2805, 10, -4 },
              { -2807, 10, -4 },
              { 645, 10, -4 },
              { 646, 10, -4 },
              { 9579, 10, -4 },
              { 15967, 10, -4 },
              { 15414, 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 "0000EEF400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 7542, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30606, 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 {
                  "139733 1 16008748008879430200",
                  "20096714 4 18114179675160775433",
                  "21040471 1 18194392304097720593",
                  "24536 1 18338499898512985581",
                  "29004967 10 18120100734386766291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 11062, 10, -2 },
                  { 237, 10, -2 },
                  { 117, 10, -2 },
                  { 73, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 18, 10, -2 },
                  { -2, 10, -2 },
                  { -44, 10, -2 },
                  { 0, 10, 0 },
                  { -19, 10, -2 },
                  { 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 { 204224, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 693, 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 "2012.02.08"
            },
            value ivec {
              1,
              8,
              7,
              5,
              2,
              3,
              6,
              4
            }
          }
        }
      }
    },
    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 -0.52",
          "2 -0.52",
          "3 -0.52",
          "4 -0.52",
          "5 0.8",
          "6 0.8",
          "7 0.48"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor"
        }
      }
    },
    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 3
    }
  }
}