PC-Compounds ::= {
  {
    id {
      id cid 42066915
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        18,
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        20,
        21,
        22,
        23,
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        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        10,
        11,
        14,
        17,
        38,
        17,
        18,
        21,
        43,
        21,
        10,
        12,
        14,
        13,
        18,
        36,
        13,
        27,
        12,
        15,
        16,
        17,
        28,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        19,
        20,
        21,
        37,
        22,
        23,
        24,
        39,
        25,
        40,
        26,
        41,
        26,
        42,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 8,
        bottom 13,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 11,
        bottom 17,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 9,
        top 10,
        bottom 14,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 18,
        top 21,
        bottom 20,
        below 37,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
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              { -10344, 10, -4 },
              { 44684, 10, -4 }
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            z {
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              { 12125, 10, -4 },
              { 5219, 10, -4 },
              { -8954, 10, -4 }
            },
            data {
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              {
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              {
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                value fval { 2771, 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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            value ivec {
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    props {
      {
        urn {
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          software "OEChem",
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        },
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      {
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      {
        urn {
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          "1 9 donor",
          "3 11 15 16 hydrophobe",
          "3 3 4 17 anion",
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          "4 8 10 13 14 rings",
          "6 20 22 23 24 25 26 rings",
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        }
      }
    },
    count {
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      bond-chiral 0,
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      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}