PC-Compounds ::= {
  {
    id {
      id cid 439554
    },
    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,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11
      },
      aid2 {
        9,
        10,
        6,
        20,
        7,
        21,
        8,
        22,
        10,
        23,
        7,
        8,
        12,
        9,
        13,
        10,
        14,
        11,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 8,
        bottom 7,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 6,
        bottom 9,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 6,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 11,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 5,
        bottom 8,
        below 16,
        parity clockwise,
        type tetrahedral
      }
    },
    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 {
              { 8866, 10, -4 },
              { -13088, 10, -4 },
              { 11461, 10, -4 },
              { -2654, 10, -3 },
              { -8292, 10, -4 },
              { -7039, 10, -4 },
              { 8182, 10, -4 },
              { -12651, 10, -4 },
              { 14646, 10, -4 },
              { -5207, 10, -4 },
              { 29664, 10, -4 },
              { -97, 10, -2 },
              { 12206, 10, -4 },
              { -11663, 10, -4 },
              { 13047, 10, -4 },
              { -8594, 10, -4 },
              { 3396, 10, -3 },
              { 31881, 10, -4 },
              { 34718, 10, -4 },
              { -9257, 10, -4 },
              { 6936, 10, -4 },
              { -30825, 10, -4 },
              { -10279, 10, -4 }
            },
            y {
              { -12096, 10, -4 },
              { 21747, 10, -4 },
              { 16951, 10, -4 },
              { -2756, 10, -4 },
              { -21003, 10, -4 },
              { 8959, 10, -4 },
              { 10116, 10, -4 },
              { -74, 10, -3 },
              { -3805, 10, -4 },
              { -1412, 10, -3 },
              { -3255, 10, -4 },
              { 5681, 10, -4 },
              { 16204, 10, -4 },
              { 365, 10, -3 },
              { -8582, 10, -4 },
              { -20554, 10, -4 },
              { -13316, 10, -4 },
              { 455, 10, -4 },
              { 3112, 10, -4 },
              { 27715, 10, -4 },
              { 25556, 10, -4 },
              { 5973, 10, -4 },
              { -14616, 10, -4 }
            },
            z {
              { -6085, 10, -4 },
              { 365, 10, -3 },
              { -8078, 10, -4 },
              { -2591, 10, -4 },
              { 7582, 10, -4 },
              { 5373, 10, -4 },
              { 4044, 10, -4 },
              { -5023, 10, -4 },
              { 4115, 10, -4 },
              { -453, 10, -3 },
              { 1542, 10, -4 },
              { 15484, 10, -4 },
              { 12224, 10, -4 },
              { -15027, 10, -4 },
              { 1386, 10, -3 },
              { -12709, 10, -4 },
              { 2135, 10, -4 },
              { -8522, 10, -4 },
              { 8865, 10, -4 },
              { 10304, 10, -4 },
              { -7873, 10, -4 },
              { -276, 10, -3 },
              { 14597, 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 "0006B50200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 257082, 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 { 5081, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "12423570 1 11018259515856075882",
                  "13024252 1 14273738413141132426",
                  "137420 1 15945960113934034809",
                  "16945 1 18129925815510134934",
                  "18185500 45 18052531359587402388",
                  "207724 885 18187362112807205322",
                  "21040471 1 18126286333354019120",
                  "23235685 24 18412256225072890284",
                  "23552423 10 18044651151335341966",
                  "241688 4 17980204080194791834",
                  "2748010 2 18053376892603285502",
                  "5084963 1 18272367542540723073",
                  "54338 74 18261380123065923040"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19703, 10, -2 },
                  { 289, 10, -2 },
                  { 201, 10, -2 },
                  { 82, 10, -2 },
                  { 93, 10, -2 },
                  { 2, 10, -1 },
                  { -1, 10, -2 },
                  { -16, 10, -2 },
                  { -3, 10, -2 },
                  { -54, 10, -2 },
                  { 12, 10, -2 },
                  { 2, 10, -2 },
                  { -2, 10, -2 },
                  { -12, 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 { 392199, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1145, 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 {
              1,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.56",
          "10 0.56",
          "2 -0.68",
          "20 0.4",
          "21 0.4",
          "22 0.4",
          "23 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.68",
          "6 0.28",
          "7 0.28",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 12, 10, -1 }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "6 1 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}