PC-Compounds ::= {
  {
    id {
      id cid 9267
    },
    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,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10
      },
      aid2 {
        2,
        3,
        11,
        12,
        4,
        13,
        14,
        5,
        15,
        16,
        6,
        17,
        18,
        7,
        19,
        20,
        8,
        21,
        22,
        9,
        23,
        24,
        10,
        25,
        26,
        10,
        27,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { 502, 10, -3 },
              { 19413, 10, -4 },
              { -5021, 10, -4 },
              { 21969, 10, -4 },
              { -19413, 10, -4 },
              { 19415, 10, -4 },
              { -21969, 10, -4 },
              { 5023, 10, -4 },
              { -19415, 10, -4 },
              { -5022, 10, -4 },
              { 1972, 10, -4 },
              { 5032, 10, -4 },
              { 23141, 10, -4 },
              { 25622, 10, -4 },
              { -5032, 10, -4 },
              { -1972, 10, -4 },
              { 16826, 10, -4 },
              { 32642, 10, -4 },
              { -23141, 10, -4 },
              { -25622, 10, -4 },
              { 23138, 10, -4 },
              { 25629, 10, -4 },
              { -16828, 10, -4 },
              { -32642, 10, -4 },
              { 5035, 10, -4 },
              { 1978, 10, -4 },
              { -23136, 10, -4 },
              { -25628, 10, -4 },
              { -1978, 10, -4 },
              { -5033, 10, -4 }
            },
            y {
              { -16538, 10, -4 },
              { -13153, 10, -4 },
              { -16537, 10, -4 },
              { -2, 10, -4 },
              { -13153, 10, -4 },
              { 13155, 10, -4 },
              { -1, 10, -4 },
              { 16537, 10, -4 },
              { 13157, 10, -4 },
              { 16536, 10, -4 },
              { -10028, 10, -4 },
              { -26583, 10, -4 },
              { -2133, 10, -3 },
              { -13275, 10, -4 },
              { -26583, 10, -4 },
              { -10028, 10, -4 },
              { -4, 10, -4 },
              { -3, 10, -4 },
              { -2133, 10, -3 },
              { -13277, 10, -4 },
              { 21329, 10, -4 },
              { 13284, 10, -4 },
              { -4, 10, -4 },
              { -2, 10, -4 },
              { 26582, 10, -4 },
              { 10026, 10, -4 },
              { 2133, 10, -3 },
              { 13287, 10, -4 },
              { 10025, 10, -4 },
              { 26581, 10, -4 }
            },
            z {
              { -5775, 10, -4 },
              { -1763, 10, -4 },
              { 5776, 10, -4 },
              { 5748, 10, -4 },
              { 1762, 10, -4 },
              { -1754, 10, -4 },
              { -5746, 10, -4 },
              { -5774, 10, -4 },
              { 1754, 10, -4 },
              { 5774, 10, -4 },
              { -13946, 10, -4 },
              { -1022, 10, -3 },
              { 4545, 10, -4 },
              { -10811, 10, -4 },
              { 1022, 10, -3 },
              { 13945, 10, -4 },
              { 15396, 10, -4 },
              { 8385, 10, -4 },
              { -4547, 10, -4 },
              { 1081, 10, -3 },
              { 4561, 10, -4 },
              { -10798, 10, -4 },
              { -15395, 10, -4 },
              { -8382, 10, -4 },
              { -1022, 10, -3 },
              { -13944, 10, -4 },
              { -4563, 10, -4 },
              { 10798, 10, -4 },
              { 13943, 10, -4 },
              { 1022, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000243300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 175632, 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 { 0, 10, 0 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "16945 1 18410573985151451142",
                  "18185500 45 17617660955874619687",
                  "19973954 147 18410859858175030178",
                  "20201158 50 18337665407932029527",
                  "20651381 6 18410858762958122849",
                  "22802520 49 17912104771167380550",
                  "23235685 24 18410852165888499108",
                  "23552423 10 18334579044316903933",
                  "241688 4 17906173953722367576",
                  "2748010 2 18410857663467535766",
                  "2897 32 18048315836211916252",
                  "5084963 1 18199743652806818970",
                  "66348 1 18410576167074004294"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2058, 10, -1 },
                  { 319, 10, -2 },
                  { 24, 10, -1 },
                  { 83, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 379, 10, 0 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1277, 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,
              10,
              7,
              5,
              8,
              6,
              9,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "0"
        }
      },
      {
        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 { 2, 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 {
          "0"
        }
      }
    },
    count {
      heavy-atom 10,
      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 1
    }
  }
}