PC-Compounds ::= {
  {
    id {
      id cid 25429
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        14,
        14,
        14
      },
      aid2 {
        13,
        14,
        13,
        6,
        8,
        15,
        7,
        8,
        8,
        13,
        20,
        7,
        9,
        10,
        11,
        16,
        12,
        17,
        12,
        18,
        19,
        21,
        22,
        23
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
              { 40236, 10, -4 },
              { 26787, 10, -4 },
              { -525, 10, -4 },
              { -5217, 10, -4 },
              { 17916, 10, -4 },
              { -14216, 10, -4 },
              { -16895, 10, -4 },
              { 4391, 10, -4 },
              { -24182, 10, -4 },
              { -30253, 10, -4 },
              { -3742, 10, -3 },
              { -40422, 10, -4 },
              { 28061, 10, -4 },
              { 51737, 10, -4 },
              { 4907, 10, -4 },
              { -21825, 10, -4 },
              { -32691, 10, -4 },
              { -45519, 10, -4 },
              { -5081, 10, -3 },
              { 20756, 10, -4 },
              { 51831, 10, -4 },
              { 60657, 10, -4 },
              { 51838, 10, -4 }
            },
            y {
              { -5055, 10, -4 },
              { 13415, 10, -4 },
              { 6616, 10, -4 },
              { -1511, 10, -3 },
              { -8353, 10, -4 },
              { 5828, 10, -4 },
              { -7833, 10, -4 },
              { -6141, 10, -4 },
              { 15593, 10, -4 },
              { -12192, 10, -4 },
              { 11077, 10, -4 },
              { -2564, 10, -4 },
              { 1234, 10, -4 },
              { 3484, 10, -4 },
              { 15145, 10, -4 },
              { 26175, 10, -4 },
              { -22767, 10, -4 },
              { 1833, 10, -3 },
              { -5768, 10, -4 },
              { -1811, 10, -3 },
              { 9696, 10, -4 },
              { -2837, 10, -4 },
              { 9701, 10, -4 }
            },
            z {
              { -4, 10, -4 },
              { -4, 10, -4 },
              { 11, 10, -4 },
              { 4, 10, -4 },
              { 7, 10, -4 },
              { 5, 10, -4 },
              { -1, 10, -4 },
              { 13, 10, -4 },
              { 3, 10, -4 },
              { -9, 10, -4 },
              { -3, 10, -4 },
              { -11, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -3 },
              { 14, 10, -4 },
              { 8, 10, -4 },
              { -14, 10, -4 },
              { -3, 10, -4 },
              { -16, 10, -4 },
              { 4, 10, -4 },
              { -9017, 10, -4 },
              { -12, 10, -4 },
              { 8993, 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 "0000635500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 260848, 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 { 25515, 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 {
                  "10608611 8 18412822495041663512",
                  "11132069 177 18411133636680914889",
                  "13214271 11 18412543219467756911",
                  "13380535 76 18411139117022586111",
                  "14325111 11 18410855443001072609",
                  "15196674 1 18410575115039391656",
                  "15219456 202 18130796598644253679",
                  "15536298 74 18341332176390247998",
                  "17802600 8 18410288125198137396",
                  "18186145 218 18272095941683308813",
                  "18522853 276 18413670218823099040",
                  "200 152 17560797732127570487",
                  "20300324 65 18202560692176479693",
                  "20645477 56 18341895190372104580",
                  "20645477 70 17346326938780734342",
                  "21267235 1 18409458006709031883",
                  "23402539 116 18343012302781089271",
                  "23402655 69 18272366430181357085",
                  "23559900 14 18272089358263516990",
                  "366044 4 18410292505990926323",
                  "474 4 17024317533862170532",
                  "5104073 3 18410292493401216570",
                  "6333449 129 18412543206651296663",
                  "69090 78 18201434796100731679",
                  "7364860 26 18195526987112995830",
                  "77779 3 18410294713893870470",
                  "9709674 26 18412270540400056198"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26143, 10, -2 },
                  { 877, 10, -2 },
                  { 143, 10, -2 },
                  { 58, 10, -2 },
                  { 859, 10, -2 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { 126, 10, -2 },
                  { 0, 10, 0 },
                  { -83, 10, -2 },
                  { 0, 10, 0 },
                  { -6, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 563883, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1451, 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 "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.43",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.78",
          "14 0.28",
          "15 0.27",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.37",
          "3 0.03",
          "4 -0.57",
          "5 -0.49",
          "6 -0.15",
          "7 0.23",
          "8 0.25",
          "9 -0.15"
        }
      },
      {
        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 { 3, 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 2 acceptor",
          "1 3 donor",
          "1 5 donor",
          "5 3 4 6 7 8 rings",
          "6 6 7 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}