PC-Compounds ::= {
  {
    id {
      id cid 3015317
    },
    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,
        27,
        28,
        29
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18
      },
      aid2 {
        9,
        13,
        29,
        7,
        7,
        8,
        8,
        15,
        16,
        10,
        11,
        19,
        12,
        20,
        21,
        13,
        14,
        17,
        22,
        23,
        15,
        16,
        24,
        18,
        18,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 11,
        below 19,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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,
          27,
          28,
          29
        },
        conformers {
          {
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              { -53577, 10, -4 },
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              { -23214, 10, -4 },
              { -28147, 10, -4 },
              { -27537, 10, -4 },
              { -47742, 10, -4 },
              { -47267, 10, -4 },
              { -6202, 10, -4 },
              { -64199, 10, -4 },
              { -51355, 10, -4 },
              { -51805, 10, -4 },
              { 31353, 10, -4 },
              { -769, 10, -4 }
            },
            y {
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              { -8968, 10, -4 },
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              { -9653, 10, -4 },
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              { -1138, 10, -4 },
              { -9625, 10, -4 },
              { 8117, 10, -4 },
              { 1978, 10, -4 },
              { -30364, 10, -4 }
            },
            z {
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              { -4184, 10, -4 },
              { -12, 10, -3 },
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              { 3677, 10, -4 },
              { -11698, 10, -4 },
              { -20472, 10, -4 },
              { -20342, 10, -4 },
              { -3975, 10, -4 },
              { -776, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "002E029500000001"
              },
              {
                urn {
                  label "Energy",
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                },
                value fval { 508154, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 45834, 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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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 675372, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
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                value fval { 1852, 10, -1 }
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        },
        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 {
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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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          "14 -0.15",
          "15 0.13",
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          "29 0.45",
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      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 donor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 anion",
          "1 6 acceptor",
          "6 11 13 14 15 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 6
    }
  }
}