PC-Compounds ::= {
  {
    id {
      id cid 95883
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        10,
        21,
        11,
        22,
        10,
        11,
        8,
        19,
        20,
        7,
        8,
        12,
        13,
        9,
        10,
        14,
        11,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 9,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 6,
        bottom 11,
        below 15,
        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
        },
        conformers {
          {
            x {
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              { -25752, 10, -4 },
              { 19241, 10, -4 },
              { -34009, 10, -4 },
              { -10668, 10, -4 },
              { -791, 10, -4 },
              { 13776, 10, -4 },
              { -10279, 10, -4 },
              { 21641, 10, -4 },
              { 21164, 10, -4 },
              { -24526, 10, -4 },
              { -738, 10, -4 },
              { -5023, 10, -4 },
              { 13414, 10, -4 },
              { -7013, 10, -4 },
              { 31847, 10, -4 },
              { 22364, 10, -4 },
              { 1683, 10, -3 },
              { -14046, 10, -4 },
              { -17238, 10, -4 },
              { 3486, 10, -3 },
              { -34993, 10, -4 }
            },
            y {
              { -468, 10, -4 },
              { 13996, 10, -4 },
              { 16716, 10, -4 },
              { -5167, 10, -4 },
              { -1286, 10, -3 },
              { -2265, 10, -4 },
              { -6132, 10, -4 },
              { -432, 10, -4 },
              { -10373, 10, -4 },
              { 4685, 10, -4 },
              { 23, 10, -2 },
              { 7018, 10, -4 },
              { -9885, 10, -4 },
              { -14918, 10, -4 },
              { 7739, 10, -4 },
              { -13327, 10, -4 },
              { -2117, 10, -4 },
              { -18844, 10, -4 },
              { -20532, 10, -4 },
              { -11916, 10, -4 },
              { 6563, 10, -4 },
              { 15612, 10, -4 }
            },
            z {
              { 12068, 10, -4 },
              { -6913, 10, -4 },
              { 2149, 10, -4 },
              { 1965, 10, -4 },
              { 12078, 10, -4 },
              { -7652, 10, -4 },
              { -4397, 10, -4 },
              { 4301, 10, -4 },
              { -16795, 10, -4 },
              { 3335, 10, -4 },
              { -139, 10, -4 },
              { -13527, 10, -4 },
              { -14356, 10, -4 },
              { 2183, 10, -4 },
              { 10811, 10, -4 },
              { -14136, 10, -4 },
              { -23959, 10, -4 },
              { -21787, 10, -4 },
              { 6279, 10, -4 },
              { 19812, 10, -4 },
              { 1708, 10, -3 },
              { -978, 10, -3 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001768B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 119007, 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 { 45789, 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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                  "12932764 1 18337681823518665407",
                  "14390081 3 18335980883372844989",
                  "15310529 11 16773799173575766041",
                  "15775835 57 17676766479041828001",
                  "18186145 218 18271814458612444761",
                  "19973954 147 18200882781318785489",
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                  "20645464 45 18407759248311470523",
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                  "230 275 17846495933143010288",
                  "23552423 10 14691745216055332909",
                  "3248919 1 18060419114418813763",
                  "369184 2 18187358865727449185",
                  "5084963 1 18271541813666560111",
                  "57812782 119 18409441488449161471"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19792, 10, -2 },
                  { 485, 10, -2 },
                  { 13, 10, -1 },
                  { 119, 10, -2 },
                  { 177, 10, -2 },
                  { 26, 10, -2 },
                  { 2, 10, -1 },
                  { -41, 10, -2 },
                  { -8, 10, -2 },
                  { -124, 10, -2 },
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                  { 48, 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 { 377666, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 121, 10, 0 }
              }
            }
          }
        },
        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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              20,
              12,
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              22,
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              7,
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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 {
          "13",
          "1 -0.65",
          "10 0.66",
          "11 0.66",
          "19 0.36",
          "2 -0.65",
          "20 0.36",
          "21 0.5",
          "22 0.5",
          "3 -0.57",
          "4 -0.57",
          "5 -0.99",
          "7 0.06",
          "8 0.33"
        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 9 hydrophobe",
          "3 1 3 10 anion",
          "3 2 4 11 anion"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}