PC-Compounds ::= {
  {
    id {
      id cid 49
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7
      },
      aid2 {
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        16,
        8,
        5,
        6,
        7,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        8
      },
      order {
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -903, 10, -4 },
              { -23604, 10, -4 },
              { -14176, 10, -4 },
              { 12285, 10, -4 },
              { 23235, 10, -4 },
              { 17068, 10, -4 },
              { -392, 10, -4 },
              { -13513, 10, -4 },
              { 10119, 10, -4 },
              { 32169, 10, -4 },
              { 1981, 10, -3 },
              { 26135, 10, -4 },
              { 26093, 10, -4 },
              { 1931, 10, -3 },
              { 936, 10, -3 },
              { -32367, 10, -4 }
            },
            y {
              { 16083, 10, -4 },
              { 547, 10, -3 },
              { -14371, 10, -4 },
              { -3575, 10, -4 },
              { 5553, 10, -4 },
              { -1066, 10, -3 },
              { 4346, 10, -4 },
              { -2846, 10, -4 },
              { -11018, 10, -4 },
              { -206, 10, -4 },
              { 10792, 10, -4 },
              { 13155, 10, -4 },
              { -16537, 10, -4 },
              { -3471, 10, -4 },
              { -1745, 10, -3 },
              { 119, 10, -3 }
            },
            z {
              { 3747, 10, -4 },
              { 1808, 10, -4 },
              { -4835, 10, -4 },
              { -2407, 10, -4 },
              { -7843, 10, -4 },
              { 10251, 10, -4 },
              { 352, 10, -4 },
              { -1073, 10, -4 },
              { -10157, 10, -4 },
              { -10477, 10, -4 },
              { -16833, 10, -4 },
              { -505, 10, -4 },
              { 8284, 10, -4 },
              { 18209, 10, -4 },
              { 14051, 10, -4 },
              { 752, 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 "0000003100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 106491, 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 { 25442, 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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                  "16714656 1 18200605721394031149",
                  "18185500 45 18335134284904437634",
                  "21040471 1 18128818547245197385",
                  "23211744 25 17902522806440454388",
                  "23552333 60 18187365385440422816",
                  "23552423 10 18261112937403532886",
                  "24536 1 18129376012604470700",
                  "29004967 10 16805329881046546292"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14703, 10, -2 },
                  { 295, 10, -2 },
                  { 134, 10, -2 },
                  { 86, 10, -2 },
                  { 17, 10, -2 },
                  { 2, 10, -2 },
                  { 4, 10, -2 },
                  { 5, 10, -2 },
                  { -24, 10, -2 },
                  { -5, 10, -2 },
                  { 14, 10, -2 },
                  { -3, 10, -1 },
                  { 1, 10, -1 },
                  { -56, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 278475, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 911, 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 "2012.02.08"
            },
            value ivec {
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              3,
              4,
              1,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 -0.57",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 0.06",
          "7 0.51",
          "8 0.72"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 8 anion",
          "3 4 5 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 8,
      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 2
    }
  }
}