PC-Compounds ::= {
  {
    id {
      id cid 69791278
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
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        25,
        26,
        27,
        28,
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        30,
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        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27
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      aid2 {
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        26,
        19,
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        9,
        12,
        9,
        13,
        11,
        15,
        8,
        31,
        32,
        11,
        18,
        9,
        11,
        28,
        12,
        13,
        16,
        17,
        20,
        15,
        18,
        22,
        23,
        19,
        29,
        21,
        30,
        21,
        33,
        34,
        35,
        36,
        24,
        37,
        25,
        38,
        25,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 11,
        below 28,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
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          27,
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          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
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            y {
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              { -15966, 10, -4 },
              { -16035, 10, -4 }
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              { -11591, 10, -4 },
              { 1332, 10, -4 },
              { -1518, 10, -3 }
            },
            data {
              {
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                  release "2012.05.21"
                },
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              {
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                urn {
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                },
                value fval { 50816, 10, -3 }
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              {
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              {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  release "2012.11.26"
                },
                value fval { 1150581, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
                },
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        data {
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            urn {
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
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            },
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    },
    props {
      {
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          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "32 0.36",
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      },
      {
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          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
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      {
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 6 cation",
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          "3 3 4 9 cation",
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          "6 14 15 22 23 24 25 rings",
          "6 3 4 9 10 12 13 rings",
          "6 5 7 11 14 15 18 rings"
        }
      }
    },
    count {
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      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
    }
  }
}