PC-Compounds ::= {
  {
    id {
      id cid 7940
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        7,
        8,
        7,
        8,
        5,
        6,
        9,
        10,
        7,
        11,
        12,
        8,
        13,
        14
      },
      order {
        single,
        single,
        double,
        double,
        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 {
              { 1, 10, -4 },
              { 22481, 10, -4 },
              { -22479, 10, -4 },
              { -5, 10, -4 },
              { 12149, 10, -4 },
              { -12148, 10, -4 },
              { 11974, 10, -4 },
              { -11972, 10, -4 },
              { -12, 10, -4 },
              { -5, 10, -4 },
              { 21153, 10, -4 },
              { 1269, 10, -3 },
              { -12672, 10, -4 },
              { -21161, 10, -4 }
            },
            y {
              { -10281, 10, -4 },
              { -10367, 10, -4 },
              { -10368, 10, -4 },
              { 17301, 10, -4 },
              { 10844, 10, -4 },
              { 10839, 10, -4 },
              { -3983, 10, -4 },
              { -3985, 10, -4 },
              { 15831, 10, -4 },
              { 28082, 10, -4 },
              { 14956, 10, -4 },
              { 12729, 10, -4 },
              { 12714, 10, -4 },
              { 14954, 10, -4 }
            },
            z {
              { 721, 10, -4 },
              { 33, 10, -3 },
              { 339, 10, -4 },
              { 3742, 10, -4 },
              { -238, 10, -3 },
              { -2397, 10, -4 },
              { -177, 10, -4 },
              { -178, 10, -4 },
              { 14613, 10, -4 },
              { 1827, 10, -4 },
              { 2311, 10, -4 },
              { -13156, 10, -4 },
              { -13176, 10, -4 },
              { 2275, 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 "00001F0400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 11018, 10, -3 }
              },
              {
                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 {
                  "16714656 1 17978233764058450076",
                  "18185500 45 18263082111072889826",
                  "21040471 1 16969704975318734093",
                  "23552423 10 18188215312323978486",
                  "29004967 10 18191028004595872689"
                }
              },
              {
                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 },
                  { 24, 10, -1 },
                  { 168, 10, -2 },
                  { 62, 10, -2 },
                  { 0, 10, 0 },
                  { 45, 10, -2 },
                  { 0, 10, 0 },
                  { -94, 10, -2 },
                  { -6, 10, -2 },
                  { 0, 10, 0 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { 9, 10, -2 },
                  { 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 { 297617, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 852, 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 -0.3",
          "2 -0.57",
          "3 -0.57",
          "5 0.06",
          "6 0.06",
          "7 0.66",
          "8 0.66"
        }
      },
      {
        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 {
          "3",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 1 4 5 6 7 8 rings"
        }
      }
    },
    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 1
    }
  }
}