PC-Compounds ::= {
  {
    id {
      id cid 57251306
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
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        f,
        f,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
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        7,
        8,
        5,
        9,
        6,
        7,
        10,
        8,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 10,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 8,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          6,
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          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { -8551, 10, -4 },
              { 15747, 10, -4 },
              { -30841, 10, -4 },
              { 9335, 10, -4 },
              { 5707, 10, -4 },
              { -847, 10, -3 },
              { 15783, 10, -4 },
              { -18698, 10, -4 },
              { 19988, 10, -4 },
              { 5757, 10, -4 },
              { -11556, 10, -4 },
              { 25995, 10, -4 },
              { 13121, 10, -4 },
              { -16474, 10, -4 },
              { -19484, 10, -4 },
              { 216, 10, -2 },
              { 29307, 10, -4 },
              { 17469, 10, -4 }
            },
            y {
              { -11372, 10, -4 },
              { -16504, 10, -4 },
              { 1848, 10, -4 },
              { 10025, 10, -4 },
              { 2026, 10, -4 },
              { -328, 10, -3 },
              { -928, 10, -3 },
              { 7683, 10, -4 },
              { 18853, 10, -4 },
              { 8126, 10, -4 },
              { -9489, 10, -4 },
              { -5764, 10, -4 },
              { -16024, 10, -4 },
              { 13489, 10, -4 },
              { 1441, 10, -3 },
              { 25386, 10, -4 },
              { 13455, 10, -4 },
              { 25169, 10, -4 }
            },
            z {
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              { -4196, 10, -4 },
              { -345, 10, -4 },
              { -5256, 10, -4 },
              { 5981, 10, -4 },
              { 3958, 10, -4 },
              { 7351, 10, -4 },
              { 1633, 10, -4 },
              { -209, 10, -3 },
              { 15108, 10, -4 },
              { 12433, 10, -4 },
              { 8968, 10, -4 },
              { 15546, 10, -4 },
              { -7361, 10, -4 },
              { 10217, 10, -4 },
              { -10716, 10, -4 },
              { -247, 10, -4 },
              { 6489, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036995EA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 118973, 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 {
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                  "20653091 64 18335141951294369921",
                  "21040471 1 18269832176064343769",
                  "23552423 10 18411412908540090079",
                  "23552449 11 18187356593394383145",
                  "24536 1 18262503901132385947",
                  "29004967 10 18188491242271108970",
                  "5084963 1 18270677559173044521"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 316, 10, -2 },
                  { 167, 10, -2 },
                  { 79, 10, -2 },
                  { 19, 10, -1 },
                  { 12, 10, -2 },
                  { -4, 10, -2 },
                  { 81, 10, -2 },
                  { 6, 10, -2 },
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                  { 23, 10, -2 },
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                  { -12, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 293068, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 99, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "6 0.34",
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          "8 0.34",
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        }
      },
      {
        urn {
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
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        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}