PC-Compounds ::= {
  {
    id {
      id cid 10553
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      order {
        double,
        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
        },
        conformers {
          {
            x {
              { 4675, 10, -4 },
              { -7328, 10, -4 },
              { 17995, 10, -4 },
              { 5561, 10, -4 },
              { -20903, 10, -4 },
              { -7403, 10, -4 },
              { 16842, 10, -4 },
              { 23821, 10, -4 },
              { 23673, 10, -4 },
              { 13203, 10, -4 },
              { 8447, 10, -4 },
              { -3662, 10, -4 },
              { -21016, 10, -4 },
              { -27487, 10, -4 },
              { -25184, 10, -4 }
            },
            y {
              { 427, 10, -4 },
              { 6525, 10, -4 },
              { 7381, 10, -4 },
              { -1461, 10, -3 },
              { 276, 10, -4 },
              { 17414, 10, -4 },
              { 18268, 10, -4 },
              { 4461, 10, -4 },
              { 4795, 10, -4 },
              { -17897, 10, -4 },
              { -18196, 10, -4 },
              { -19654, 10, -4 },
              { -10023, 10, -4 },
              { 5987, 10, -4 },
              { 58, 10, -3 }
            },
            z {
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -153, 10, -4 },
              { 214, 10, -4 },
              { 8796, 10, -4 },
              { -8995, 10, -4 },
              { -7138, 10, -4 },
              { 9934, 10, -4 },
              { -2959, 10, -4 },
              { 3625, 10, -4 },
              { 6635, 10, -4 },
              { -10063, 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 "0000293900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 30237, 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 { 10149, 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 {
                  "139733 1 9293274038404685539",
                  "16714656 1 18264495159698028916",
                  "20096714 4 18412262869524642128",
                  "21015797 1 8862358930251680784",
                  "21040471 1 18338517559508229476",
                  "24536 1 18194106439674950385",
                  "29004967 10 18260276234914029729",
                  "5460574 1 9295297135547050081",
                  "5943 1 12851560722812170730"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1029, 10, -1 },
                  { 235, 10, -2 },
                  { 124, 10, -2 },
                  { 62, 10, -2 },
                  { 69, 10, -2 },
                  { 49, 10, -2 },
                  { 0, 10, 0 },
                  { -48, 10, -2 },
                  { 0, 10, 0 },
                  { -37, 10, -2 },
                  { 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 { 177202, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 699, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 -0.28",
          "2 -0.29",
          "3 0.14",
          "4 0.14",
          "5 0.14",
          "6 0.15"
        }
      },
      {
        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 { 0, 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 {
          "2",
          "1 5 hydrophobe",
          "3 1 3 4 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      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
    }
  }
}