PC-Compounds ::= {
  {
    id {
      id cid 83887
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
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        15,
        9,
        16,
        8,
        9,
        6,
        13,
        14,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 8,
        bottom 7,
        below 10,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 15137, 10, -4 },
              { -26025, 10, -4 },
              { 15048, 10, -4 },
              { -17345, 10, -4 },
              { 16733, 10, -4 },
              { 7114, 10, -4 },
              { -6584, 10, -4 },
              { 12853, 10, -4 },
              { -16931, 10, -4 },
              { 6276, 10, -4 },
              { -10381, 10, -4 },
              { -5626, 10, -4 },
              { 13321, 10, -4 },
              { 2552, 10, -3 },
              { 18728, 10, -4 },
              { -32895, 10, -4 }
            },
            y {
              { -15919, 10, -4 },
              { 1004, 10, -4 },
              { -5767, 10, -4 },
              { -8795, 10, -4 },
              { 17493, 10, -4 },
              { 6595, 10, -4 },
              { 10848, 10, -4 },
              { -5349, 10, -4 },
              { -111, 10, -4 },
              { 4133, 10, -4 },
              { 19597, 10, -4 },
              { 13537, 10, -4 },
              { 25816, 10, -4 },
              { 15018, 10, -4 },
              { -2364, 10, -3 },
              { -598, 10, -3 }
            },
            z {
              { -6067, 10, -4 },
              { 9014, 10, -4 },
              { 14219, 10, -4 },
              { -9598, 10, -4 },
              { -3626, 10, -4 },
              { -5273, 10, -4 },
              { 16, 10, -3 },
              { 2184, 10, -4 },
              { -1013, 10, -4 },
              { -15925, 10, -4 },
              { -5241, 10, -4 },
              { 10762, 10, -4 },
              { -8422, 10, -4 },
              { -8166, 10, -4 },
              { -1196, 10, -4 },
              { 8511, 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 "000147AF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 73555, 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 { 40713, 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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                  "18185500 45 18270955851373299415",
                  "21040471 1 17977387466607265516",
                  "21922407 69 18130784620106792481",
                  "23552333 60 18410015454930660113",
                  "23552449 11 18114453509322016857",
                  "24536 1 18341323440183655167",
                  "29004967 10 17603304886006858753",
                  "5084963 1 17988085470048142179"
                }
              },
              {
                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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                  { 29, 10, -1 },
                  { 145, 10, -2 },
                  { 1, 10, 0 },
                  { 135, 10, -2 },
                  { 23, 10, -2 },
                  { -19, 10, -2 },
                  { -34, 10, -2 },
                  { -37, 10, -2 },
                  { -79, 10, -2 },
                  { 27, 10, -2 },
                  { -2, 10, -2 },
                  { -23, 10, -2 },
                  { -26, 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 { 299177, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 957, 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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              8,
              12,
              6,
              2,
              11,
              10,
              4,
              5,
              3,
              7,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.65",
          "13 0.36",
          "14 0.36",
          "15 0.5",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.99",
          "6 0.33",
          "7 0.06",
          "8 0.66",
          "9 0.66"
        }
      },
      {
        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 { 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 1 3 8 anion",
          "3 2 4 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}