PC-Compounds ::= {
  {
    id {
      id cid 7943
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        6,
        8,
        7,
        9,
        6,
        7,
        6,
        7,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        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,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { 23374, 10, -4 },
              { -23373, 10, -4 },
              { 13628, 10, -4 },
              { -13629, 10, -4 },
              { 0, 10, 0 },
              { 12817, 10, -4 },
              { -12818, 10, -4 },
              { 36346, 10, -4 },
              { -36346, 10, -4 },
              { -8, 10, -4 },
              { 8, 10, -4 },
              { 37634, 10, -4 },
              { 37749, 10, -4 },
              { 43819, 10, -4 },
              { -37729, 10, -4 },
              { -37656, 10, -4 },
              { -43817, 10, -4 }
            },
            y {
              { -7999, 10, -4 },
              { -7998, 10, -4 },
              { 12895, 10, -4 },
              { 12893, 10, -4 },
              { -7277, 10, -4 },
              { 693, 10, -4 },
              { 693, 10, -4 },
              { -1949, 10, -4 },
              { -195, 10, -3 },
              { -13453, 10, -4 },
              { -1362, 10, -3 },
              { 411, 10, -3 },
              { 4136, 10, -4 },
              { -9929, 10, -4 },
              { 4133, 10, -4 },
              { 4111, 10, -4 },
              { -993, 10, -3 }
            },
            z {
              { 7, 10, -4 },
              { 15, 10, -4 },
              { -22, 10, -4 },
              { 2, 10, -4 },
              { -112, 10, -4 },
              { -46, 10, -4 },
              { -18, 10, -4 },
              { 99, 10, -4 },
              { 75, 10, -4 },
              { -9162, 10, -4 },
              { 8823, 10, -4 },
              { 9118, 10, -4 },
              { -8887, 10, -4 },
              { 135, 10, -4 },
              { -8914, 10, -4 },
              { 909, 10, -3 },
              { 96, 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 "00001F0700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 101243, 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 { 15229, 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 {
                  "11062470 55 18410573989467640867",
                  "14325111 11 18410855451548783206",
                  "20201158 50 18410857654978146163",
                  "23552423 10 18188490293046302519",
                  "29004967 10 17632579323130168562",
                  "5084963 1 18411981364330095296",
                  "5460574 1 9223229650347035078"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16174, 10, -2 },
                  { 568, 10, -2 },
                  { 107, 10, -2 },
                  { 57, 10, -2 },
                  { 0, 10, 0 },
                  { 26, 10, -2 },
                  { 0, 10, 0 },
                  { -82, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 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 { 303285, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1014, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              4,
              5,
              8,
              6,
              9,
              7,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.43",
          "2 -0.43",
          "3 -0.57",
          "4 -0.57",
          "5 0.12",
          "6 0.66",
          "7 0.66",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 4, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}