PC-Compounds ::= {
  {
    id {
      id cid 469717
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      element {
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        15
      },
      aid2 {
        15,
        8,
        9,
        12,
        24,
        14,
        8,
        13,
        14,
        14,
        16,
        16,
        25,
        26,
        10,
        17,
        11,
        12,
        18,
        11,
        19,
        20,
        21,
        22,
        15,
        23,
        16
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 10,
        bottom 5,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 12,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
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        },
        conformers {
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              { -455, 10, -3 },
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              { -48658, 10, -4 },
              { -41834, 10, -4 }
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            y {
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              { 13576, 10, -4 },
              { 5114, 10, -4 },
              { 20032, 10, -4 }
            },
            z {
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              { 3933, 10, -4 },
              { 231, 10, -4 },
              { 7425, 10, -4 },
              { -17922, 10, -4 },
              { -4277, 10, -4 },
              { 1265, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
                },
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              {
                urn {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 402857, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                },
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              {
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                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
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                },
                value fval { 616176, 10, -3 }
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              {
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        data {
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              label "Conformer",
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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            }
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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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      },
      {
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          release "2012.11.26"
        },
        value fval { 26, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 6 donor",
          "1 7 donor",
          "5 2 8 9 10 11 rings",
          "6 5 6 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}