PC-Compounds ::= {
  {
    id {
      id cid 42113
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        c,
        c,
        c,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        10
      },
      aid2 {
        8,
        9,
        9,
        9,
        10,
        10,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 9,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 2057, 10, -4 },
              { 16754, 10, -4 },
              { 25777, 10, -4 },
              { 18194, 10, -4 },
              { -29695, 10, -4 },
              { -23152, 10, -4 },
              { -7648, 10, -4 },
              { 2401, 10, -4 },
              { 15896, 10, -4 },
              { -20584, 10, -4 },
              { 613, 10, -4 },
              { -21569, 10, -4 }
            },
            y {
              { -15419, 10, -4 },
              { 12532, 10, -4 },
              { -6712, 10, -4 },
              { 6115, 10, -4 },
              { 8153, 10, -4 },
              { -4953, 10, -4 },
              { 4462, 10, -4 },
              { -472, 10, -3 },
              { 1852, 10, -4 },
              { -131, 10, -3 },
              { -8158, 10, -4 },
              { -9892, 10, -4 }
            },
            z {
              { 6357, 10, -4 },
              { -9049, 10, -4 },
              { -4199, 10, -4 },
              { 11768, 10, -4 },
              { 5104, 10, -4 },
              { -11019, 10, -4 },
              { 2106, 10, -4 },
              { -2024, 10, -4 },
              { -829, 10, -4 },
              { 1785, 10, -4 },
              { -12264, 10, -4 },
              { 8502, 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 "0000A48100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 57779, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 5074, 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 {
                  "12897270 3 16845293860325258413",
                  "12932764 1 17560807666386926079",
                  "14390081 3 18060414716472724505",
                  "21040471 1 18338237179732394106",
                  "23235685 24 18187370921426361825",
                  "23552423 10 18412545405321436271",
                  "24536 1 18263926703575318070",
                  "29004967 10 17531246123679531281",
                  "5084963 1 18411418410081596172"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15628, 10, -2 },
                  { 378, 10, -2 },
                  { 106, 10, -2 },
                  { 9, 10, -1 },
                  { 141, 10, -2 },
                  { 11, 10, -2 },
                  { -1, 10, -2 },
                  { -54, 10, -2 },
                  { -18, 10, -2 },
                  { -19, 10, -2 },
                  { 4, 10, -2 },
                  { -7, 10, -2 },
                  { -6, 10, -2 },
                  { -22, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 305056, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 945, 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,
              6,
              5,
              4,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.34",
          "10 0.96",
          "2 -0.34",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 -0.34",
          "7 -0.56",
          "8 0.62",
          "9 1.02"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 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 {
          "1",
          "1 7 acceptor"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}