PC-Compounds ::= {
  {
    id {
      id cid 16726
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
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        7,
        9,
        10,
        11,
        9,
        10,
        9,
        11,
        10,
        11,
        12
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 26875, 10, -4 },
              { -26873, 10, -4 },
              { -8, 10, -4 },
              { 22931, 10, -4 },
              { -22924, 10, -4 },
              { 1175, 10, -3 },
              { -11754, 10, -4 },
              { 4, 10, -4 },
              { -5, 10, -4 },
              { 12459, 10, -4 },
              { -12455, 10, -4 },
              { 6, 10, -4 }
            },
            y {
              { 12641, 10, -4 },
              { 1264, 10, -3 },
              { 24102, 10, -4 },
              { -16476, 10, -4 },
              { -16488, 10, -4 },
              { 4017, 10, -4 },
              { 401, 10, -3 },
              { -16246, 10, -4 },
              { 11767, 10, -4 },
              { -998, 10, -3 },
              { -9986, 10, -4 },
              { -26408, 10, -4 }
            },
            z {
              { 13, 10, -4 },
              { 17, 10, -4 },
              { -11, 10, -4 },
              { 12, 10, -4 },
              { 8, 10, -4 },
              { -3, 10, -4 },
              { -1, 10, -4 },
              { -14, 10, -4 },
              { -8, 10, -4 },
              { -5, 10, -4 },
              { -7, 10, -4 },
              { -13, 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 "0000415600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 175818, 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 { 25373, 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 {
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                  "12423570 1 12389864979818244154",
                  "13380535 21 18338530689059781508",
                  "16945 1 18411697660270846996",
                  "18185500 45 18411139172793506622",
                  "193761 8 18410575084663117893",
                  "21040471 1 18410575080373581249",
                  "2334 1 18410575114728051370",
                  "23552423 10 18333171665339057814",
                  "241688 4 18409730629668247698",
                  "2748010 2 18411420609110256486",
                  "5084963 1 17698714814075123097",
                  "53812653 166 18271242828024125592",
                  "66348 1 18411702075496967468"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19756, 10, -2 },
                  { 354, 10, -2 },
                  { 235, 10, -2 },
                  { 57, 10, -2 },
                  { 0, 10, 0 },
                  { 18, 10, -2 },
                  { 0, 10, 0 },
                  { 37, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 3, 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 { 387212, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1185, 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 {
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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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          "1 -0.06",
          "10 0.69",
          "11 0.69",
          "12 0.37",
          "2 -0.06",
          "3 -0.57",
          "4 -0.57",
          "5 -0.57",
          "6 -0.06",
          "7 -0.06",
          "8 -0.49",
          "9 0.69"
        }
      },
      {
        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 { 0, 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 {
          "5",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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
    }
  }
}