PC-Compounds ::= {
  {
    id {
      id cid 2809
    },
    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,
        30,
        31,
        32,
        33
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        15,
        12,
        19,
        33,
        19,
        9,
        12,
        24,
        8,
        10,
        8,
        9,
        13,
        11,
        14,
        12,
        19,
        23,
        17,
        18,
        15,
        25,
        16,
        26,
        16,
        27,
        20,
        28,
        21,
        29,
        22,
        30,
        22,
        31,
        32
      },
      order {
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        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 6,
        top 12,
        bottom 19,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
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          6,
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          8,
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          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33
        },
        conformers {
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            y {
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              { -7251, 10, -4 },
              { 6043, 10, -4 },
              { -13201, 10, -4 }
            },
            data {
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                },
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              {
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                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
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                  software "PubChem",
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                },
                value fval { 5111, 10, -2 }
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              {
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                  source "openeye.com",
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                },
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              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 933923, 10, -3 }
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              {
                urn {
                  label "Shape",
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                },
                value fval { 2299, 10, -1 }
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        data {
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          {
            urn {
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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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      {
        urn {
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          release "2012.11.26"
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          "3 3 4 19 anion",
          "6 11 17 18 20 21 22 rings",
          "6 7 9 13 14 15 16 rings",
          "7 5 6 7 8 9 10 12 rings"
        }
      }
    },
    count {
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      atom-chiral 1,
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      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
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    }
  }
}