PC-Compounds ::= {
  {
    id {
      id cid 40818
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
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        o,
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        o,
        o,
        o,
        n,
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        c,
        c,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        5,
        6,
        9,
        9,
        9,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 17217, 10, -4 },
              { -17217, 10, -4 },
              { 29769, 10, -4 },
              { -29768, 10, -4 },
              { 39894, 10, -4 },
              { -39895, 10, -4 },
              { 30148, 10, -4 },
              { -30148, 10, -4 },
              { 6628, 10, -4 },
              { -6628, 10, -4 },
              { 7091, 10, -4 },
              { 7151, 10, -4 },
              { -7091, 10, -4 },
              { -7151, 10, -4 }
            },
            y {
              { 5813, 10, -4 },
              { -5813, 10, -4 },
              { -12416, 10, -4 },
              { 12416, 10, -4 },
              { 7448, 10, -4 },
              { -7448, 10, -4 },
              { -106, 10, -4 },
              { 106, 10, -4 },
              { -3684, 10, -4 },
              { 3685, 10, -4 },
              { -10126, 10, -4 },
              { -10017, 10, -4 },
              { 10125, 10, -4 },
              { 10018, 10, -4 }
            },
            z {
              { -16, 10, -4 },
              { -16, 10, -4 },
              { 59, 10, -4 },
              { 6, 10, -3 },
              { -107, 10, -4 },
              { -107, 10, -4 },
              { -24, 10, -4 },
              { -24, 10, -4 },
              { 88, 10, -4 },
              { 87, 10, -4 },
              { -8791, 10, -4 },
              { 904, 10, -3 },
              { -8792, 10, -4 },
              { 9039, 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 "00009F7200000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 236424, 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 { 20439, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "3248919 1 17095534984329166826"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 749, 10, -2 },
                  { 101, 10, -2 },
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                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 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 { 299182, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1013, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "2 -0.27",
          "3 -0.52",
          "4 -0.52",
          "5 -0.52",
          "6 -0.52",
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          "8 1.03",
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      },
      {
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 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",
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          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}