PC-Compounds ::= {
  {
    id {
      id cid 16195793
    },
    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,
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        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        br,
        o,
        o,
        o,
        o,
        o,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26
      },
      aid2 {
        20,
        9,
        12,
        9,
        15,
        17,
        44,
        17,
        26,
        45,
        8,
        10,
        11,
        27,
        9,
        28,
        29,
        30,
        13,
        14,
        12,
        31,
        17,
        18,
        32,
        19,
        33,
        16,
        34,
        35,
        21,
        22,
        20,
        36,
        20,
        37,
        24,
        38,
        25,
        39,
        24,
        25,
        26,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 3,
        bottom 8,
        below 30,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
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          4,
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          8,
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          10,
          11,
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          15,
          16,
          17,
          18,
          19,
          20,
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          22,
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          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
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            y {
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              { -386, 10, -3 }
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              { 45, 10, -4 },
              { 18281, 10, -4 },
              { 10064, 10, -4 }
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            data {
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              {
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                },
                value fvec {
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              {
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        data {
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          {
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            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
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      {
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        urn {
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          "3 4 5 17 anion",
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          "6 16 21 22 23 24 25 rings",
          "6 2 7 8 9 11 12 rings"
        }
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    },
    count {
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      atom-chiral 2,
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  }
}