PC-Compounds ::= {
  {
    id {
      id cid 31268
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5
      },
      aid2 {
        4,
        5,
        14,
        3,
        4,
        6,
        7,
        5,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 11902, 10, -4 },
              { -10324, 10, -4 },
              { -10051, 10, -4 },
              { 4021, 10, -4 },
              { 4452, 10, -4 },
              { -17158, 10, -4 },
              { -13692, 10, -4 },
              { -13365, 10, -4 },
              { -16682, 10, -4 },
              { 5593, 10, -4 },
              { 6685, 10, -4 },
              { 743, 10, -3 },
              { 6125, 10, -4 },
              { 21214, 10, -4 }
            },
            y {
              { 223, 10, -4 },
              { 7434, 10, -4 },
              { -7806, 10, -4 },
              { 11654, 10, -4 },
              { -11506, 10, -4 },
              { 11397, 10, -4 },
              { 11052, 10, -4 },
              { -11602, 10, -4 },
              { -11959, 10, -4 },
              { 13366, 10, -4 },
              { 20796, 10, -4 },
              { -20519, 10, -4 },
              { -13211, 10, -4 },
              { 391, 10, -4 }
            },
            z {
              { 2549, 10, -4 },
              { 699, 10, -4 },
              { 655, 10, -4 },
              { -1967, 10, -4 },
              { -1936, 10, -4 },
              { -6879, 10, -4 },
              { 10485, 10, -4 },
              { 10391, 10, -4 },
              { -7001, 10, -4 },
              { -12682, 10, -4 },
              { 3413, 10, -4 },
              { 3496, 10, -4 },
              { -12638, 10, -4 },
              { -1571, 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 "00007A2400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -6777, 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 { 15223, 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 {
                  "20096714 4 17113261598649912837",
                  "21015797 1 9291411465664827117",
                  "21040471 1 18194403294797724653",
                  "5943 1 11657320679245393171"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9792, 10, -2 },
                  { 141, 10, -2 },
                  { 133, 10, -2 },
                  { 63, 10, -2 },
                  { 0, 10, 0 },
                  { 8, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { -7, 10, -2 },
                  { 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 { 183836, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 633, 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 {
          "4",
          "1 -0.9",
          "14 0.36",
          "4 0.27",
          "5 0.27"
        }
      },
      {
        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 { 1, 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 {
          "3",
          "1 1 cation",
          "1 1 donor",
          "5 1 2 3 4 5 rings"
        }
      }
    },
    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
    }
  }
}