PC-Compounds ::= {
  {
    id {
      id cid 60193131
    },
    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,
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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,
        46
      },
      element {
        s,
        f,
        o,
        o,
        o,
        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,
        1,
        1,
        2,
        3,
        3,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27
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      aid2 {
        4,
        5,
        6,
        15,
        23,
        12,
        34,
        9,
        10,
        13,
        9,
        10,
        11,
        28,
        12,
        29,
        13,
        30,
        14,
        16,
        31,
        32,
        17,
        19,
        20,
        21,
        18,
        33,
        22,
        35,
        22,
        36,
        25,
        37,
        23,
        38,
        24,
        39,
        40,
        26,
        26,
        41,
        27,
        42,
        43,
        44,
        45,
        46
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 11,
        bottom 10,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 8,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 8,
        bottom 13,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 14,
        lbottom 37,
        right 25,
        rtop 42,
        rbottom 27,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          16,
          17,
          18,
          19,
          20,
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          22,
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          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
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              { 991, 10, -4 }
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              { 30897, 10, -4 }
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            data {
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              {
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              {
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                value fval { 1106943, 10, -3 }
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              {
                urn {
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                value fval { 2955, 10, -1 }
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        data {
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            value fval { 8, 10, -1 }
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          {
            urn {
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              datatype uintvec,
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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        },
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      {
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        }
      }
    },
    count {
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      atom-chiral-undef 0,
      bond-chiral 1,
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  }
}