PC-Compounds ::= {
  {
    id {
      id cid 520540
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6
      },
      aid2 {
        3,
        4,
        3,
        5,
        7,
        8,
        9,
        10,
        6,
        11,
        12,
        6,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { -13389, 10, -4 },
              { 8357, 10, -4 },
              { -6248, 10, -4 },
              { -8849, 10, -4 },
              { 14041, 10, -4 },
              { 6087, 10, -4 },
              { 9156, 10, -4 },
              { 14194, 10, -4 },
              { -10903, 10, -4 },
              { -7189, 10, -4 },
              { -12598, 10, -4 },
              { -13316, 10, -4 },
              { 24811, 10, -4 },
              { 10438, 10, -4 }
            },
            y {
              { 1602, 10, -4 },
              { 11975, 10, -4 },
              { 1217, 10, -3 },
              { -11312, 10, -4 },
              { -1863, 10, -4 },
              { -12572, 10, -4 },
              { 15449, 10, -4 },
              { 18796, 10, -4 },
              { 21659, 10, -4 },
              { 11155, 10, -4 },
              { -13305, 10, -4 },
              { -18672, 10, -4 },
              { -3101, 10, -4 },
              { -22489, 10, -4 }
            },
            z {
              { 32, 10, -2 },
              { 1224, 10, -4 },
              { -3223, 10, -4 },
              { -1044, 10, -4 },
              { 528, 10, -4 },
              { -685, 10, -4 },
              { 11591, 10, -4 },
              { -5045, 10, -4 },
              { -371, 10, -4 },
              { -14107, 10, -4 },
              { -11142, 10, -4 },
              { 5713, 10, -4 },
              { 99, 10, -3 },
              { -1401, 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 "0007F15C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 41595, 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 { 10148, 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 {
                  "16714656 1 18338530663664433374",
                  "20096714 4 18267871755474707642",
                  "21015797 1 9359552595037128910",
                  "21040471 1 18050002199323019452"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11761, 10, -2 },
                  { 162, 10, -2 },
                  { 156, 10, -2 },
                  { 64, 10, -2 },
                  { 1, 10, -2 },
                  { 5, 10, -2 },
                  { 1, 10, -2 },
                  { -4, 10, -2 },
                  { 6, 10, -2 },
                  { -1, 10, -2 },
                  { -5, 10, -2 },
                  { 2, 10, -2 },
                  { -1, 10, -2 },
                  { -7, 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 { 226548, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 717, 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 {
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          "1 -0.56",
          "13 0.15",
          "14 0.15",
          "2 0.14",
          "3 0.28",
          "4 0.42",
          "5 -0.29",
          "6 -0.29"
        }
      },
      {
        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 { 8, 10, -1 }
      },
      {
        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 1 acceptor",
          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}