PC-Compounds ::= {
  {
    id {
      id cid 68295
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        i,
        i,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6
      },
      aid2 {
        5,
        6,
        4,
        12,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        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
        },
        conformers {
          {
            x {
              { -30418, 10, -4 },
              { 30405, 10, -4 },
              { 87, 10, -4 },
              { -21, 10, -4 },
              { -12605, 10, -4 },
              { 12552, 10, -4 },
              { -16, 10, -4 },
              { -12685, 10, -4 },
              { -12892, 10, -4 },
              { 12849, 10, -4 },
              { 12622, 10, -4 },
              { -16, 10, -4 }
            },
            y {
              { -2337, 10, -4 },
              { -2286, 10, -4 },
              { -12215, 10, -4 },
              { 536, 10, -4 },
              { 8154, 10, -4 },
              { 8148, 10, -4 },
              { -117, 10, -3 },
              { 1819, 10, -3 },
              { 922, 10, -3 },
              { 9194, 10, -4 },
              { 18194, 10, -4 },
              { -10728, 10, -4 }
            },
            z {
              { -3687, 10, -4 },
              { -3703, 10, -4 },
              { 4518, 10, -4 },
              { -1932, 10, -4 },
              { 2395, 10, -4 },
              { 2407, 10, -4 },
              { -12757, 10, -4 },
              { -1992, 10, -4 },
              { 13301, 10, -4 },
              { 13316, 10, -4 },
              { -1956, 10, -4 },
              { 14128, 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 "00010AC700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 72382, 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 { 20297, 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 8574712399111444541",
                  "14325111 11 18410011039519559316",
                  "14390081 3 13045943512140464911",
                  "16714656 1 18113903757961319212",
                  "20651381 32 17749106660589951278",
                  "21293036 1 18114184154832601980",
                  "29004967 10 11527950079521162117",
                  "5460574 1 8286199444282051964"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14148, 10, -2 },
                  { 542, 10, -2 },
                  { 108, 10, -2 },
                  { 8, 10, -1 },
                  { 1, 10, -2 },
                  { 4, 10, -2 },
                  { -7, 10, -2 },
                  { 82, 10, -2 },
                  { -101, 10, -2 },
                  { 0, 10, 0 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { 7, 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 { 211263, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1085, 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,
              6,
              7,
              4,
              2,
              3,
              5
            }
          }
        }
      }
    },
    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 -0.19",
          "12 0.4",
          "2 -0.19",
          "3 -0.68",
          "4 0.28",
          "5 0.19",
          "6 0.19"
        }
      },
      {
        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 { 2, 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 {
          "4",
          "1 1 hydrophobe",
          "1 2 hydrophobe",
          "1 3 acceptor",
          "1 3 donor"
        }
      }
    },
    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
    }
  }
}