PC-Compounds ::= {
  {
    id {
      id cid 8080
    },
    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,
        3,
        4,
        4,
        5,
        5,
        6
      },
      aid2 {
        4,
        6,
        3,
        4,
        7,
        8,
        5,
        9,
        10,
        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 {
              { 14261, 10, -4 },
              { -778, 10, -3 },
              { -14883, 10, -4 },
              { 6267, 10, -4 },
              { -5542, 10, -4 },
              { 7677, 10, -4 },
              { -13569, 10, -4 },
              { -7064, 10, -4 },
              { -18668, 10, -4 },
              { -23499, 10, -4 },
              { 5892, 10, -4 },
              { 11446, 10, -4 },
              { -9718, 10, -4 },
              { 1462, 10, -3 }
            },
            y {
              { 951, 10, -4 },
              { 1177, 10, -3 },
              { -1083, 10, -4 },
              { 12166, 10, -4 },
              { -12738, 10, -4 },
              { -11066, 10, -4 },
              { 20517, 10, -4 },
              { 12037, 10, -4 },
              { -169, 10, -4 },
              { -2794, 10, -4 },
              { 12453, 10, -4 },
              { 21223, 10, -4 },
              { -22749, 10, -4 },
              { -19276, 10, -4 }
            },
            z {
              { 104, 10, -3 },
              { 2958, 10, -4 },
              { -1222, 10, -4 },
              { -296, 10, -3 },
              { -54, 10, -3 },
              { 723, 10, -4 },
              { -187, 10, -4 },
              { 13909, 10, -4 },
              { -11468, 10, -4 },
              { 5323, 10, -4 },
              { -1392, 10, -3 },
              { 365, 10, -4 },
              { -822, 10, -4 },
              { 1814, 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 "00001F9000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 40491, 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 17331412964849493214",
                  "20096714 4 18265616657120857799",
                  "21015797 1 9223232944381131847",
                  "21040471 1 17977947109324826133"
                }
              },
              {
                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 },
                  { 161, 10, -2 },
                  { 157, 10, -2 },
                  { 64, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { -4, 10, -2 },
                  { -3, 10, -2 },
                  { 4, 10, -2 },
                  { -4, 10, -2 },
                  { 2, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 227319, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 702, 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 {
          "7",
          "1 -0.36",
          "13 0.15",
          "14 0.15",
          "3 0.14",
          "4 0.28",
          "5 -0.29",
          "6 -0.07"
        }
      },
      {
        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
    }
  }
}