PC-Compounds ::= {
  {
    id {
      id cid 68862683
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
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        28,
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        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        11,
        15,
        7,
        8,
        28,
        11,
        13,
        16,
        9,
        14,
        15,
        43,
        44,
        9,
        10,
        26,
        12,
        15,
        27,
        11,
        29,
        30,
        31,
        18,
        19,
        14,
        17,
        20,
        32,
        33,
        34,
        21,
        35,
        23,
        36,
        24,
        37,
        22,
        38,
        22,
        39,
        40,
        25,
        41,
        25,
        42,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 10,
        bottom 9,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 12,
        bottom 15,
        below 27,
        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,
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          22,
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          26,
          27,
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          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
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            y {
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            z {
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              { -25763, 10, -4 },
              { -22945, 10, -4 },
              { -2579, 10, -4 }
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            data {
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              {
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                urn {
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              {
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              {
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                  label "Shape",
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              {
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              {
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                  source "openeye.com",
                  release "2012.11.26"
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        data {
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            },
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      },
      {
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        },
        value fval { 5, 10, 0 }
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      {
        urn {
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          source "openeye.com",
          release "2012.11.26"
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          "1 3 cation",
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          "1 6 donor",
          "6 12 18 19 23 24 25 rings",
          "6 13 14 17 20 21 22 rings",
          "6 4 5 9 11 13 14 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 23
    }
  }
}