PC-Compounds ::= {
  {
    id {
      id cid 29927243
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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        22,
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        25,
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        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        10,
        14,
        12,
        16,
        17,
        38,
        17,
        27,
        46,
        10,
        12,
        13,
        11,
        16,
        30,
        18,
        36,
        37,
        11,
        28,
        12,
        29,
        15,
        17,
        15,
        31,
        32,
        19,
        18,
        20,
        33,
        21,
        34,
        22,
        23,
        24,
        35,
        25,
        39,
        26,
        40,
        41,
        42,
        43,
        27,
        44,
        27,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 11,
        bottom 7,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 10,
        bottom 12,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 9,
        top 16,
        bottom 20,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 15,
        lbottom 34,
        right 21,
        rtop 35,
        rbottom 24,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
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          6,
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          8,
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          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
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              { -43012, 10, -4 }
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              { 6701, 10, -4 }
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            data {
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              {
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                value fval { 1089449, 10, -3 }
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              {
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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",
          datatype stringlist,
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          software "OEChem",
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          release "2012.11.26"
        },
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      {
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      },
      {
        urn {
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          "1 9 cation",
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          "3 4 5 17 anion",
          "4 7 10 11 12 rings",
          "6 1 7 10 13 14 15 rings",
          "6 20 22 23 25 26 27 rings"
        }
      }
    },
    count {
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      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
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    }
  }
}