PC-Compounds ::= {
  {
    id {
      id cid 57392478
    },
    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,
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        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
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        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
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      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
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        c,
        c,
        c,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        14,
        15,
        12,
        39,
        13,
        40,
        16,
        20,
        20,
        14,
        17,
        18,
        18,
        19,
        17,
        26,
        23,
        26,
        27,
        28,
        48,
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        50,
        51,
        13,
        14,
        33,
        15,
        34,
        35,
        16,
        36,
        37,
        38,
        19,
        41,
        23,
        21,
        22,
        42,
        43,
        24,
        44,
        45,
        25,
        28,
        27,
        29,
        46,
        30,
        47,
        31,
        49,
        32,
        52,
        32,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 2,
        top 14,
        bottom 13,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 15,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 6,
        bottom 12,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 13,
        bottom 16,
        below 36,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
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          31,
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          33,
          34,
          35,
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          37,
          38,
          39,
          40,
          41,
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          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
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              { 2821, 10, -3 },
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            z {
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              { 30956, 10, -4 }
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            data {
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              {
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                value fval { 1323455, 10, -3 }
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        data {
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          {
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    },
    props {
      {
        urn {
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          release "2012.11.26"
        },
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        value fval { 8, 10, 0 }
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      {
        urn {
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 11 donor",
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          "1 3 acceptor",
          "1 3 donor",
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          "3 6 7 18 cation",
          "3 6 8 17 cation",
          "3 8 9 26 cation",
          "5 1 12 13 14 15 rings",
          "5 10 24 25 27 28 rings",
          "5 6 7 17 18 19 rings",
          "6 25 27 29 30 31 32 rings",
          "6 8 9 17 19 23 26 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}