PC-Compounds ::= {
  {
    id {
      id cid 60129798
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        20,
        21,
        22,
        23,
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        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
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        36,
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        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        o,
        o,
        o,
        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,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        30,
        31,
        31,
        32
      },
      aid2 {
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        14,
        39,
        19,
        40,
        18,
        20,
        48,
        24,
        49,
        21,
        30,
        54,
        29,
        16,
        26,
        27,
        29,
        52,
        53,
        13,
        14,
        16,
        33,
        15,
        34,
        18,
        20,
        17,
        19,
        35,
        21,
        36,
        18,
        24,
        23,
        37,
        22,
        22,
        29,
        25,
        28,
        25,
        30,
        41,
        42,
        43,
        44,
        45,
        46,
        31,
        47,
        32,
        32,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 16,
        bottom 14,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 15,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 12,
        bottom 18,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 13,
        top 17,
        bottom 19,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 10,
        top 12,
        bottom 21,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 23,
        bottom 15,
        below 37,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
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          11,
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          15,
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          18,
          19,
          20,
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          22,
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          25,
          26,
          27,
          28,
          29,
          30,
          31,
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          38,
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          42,
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          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
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            data {
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              {
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                  label "Shape",
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        data {
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
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          source "OpenEye Scientific Software",
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        urn {
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          "1 4 acceptor",
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          "6 12 13 14 15 17 18 rings",
          "6 12 14 16 20 21 22 rings",
          "6 15 17 19 23 24 25 rings",
          "6 23 25 28 30 31 32 rings"
        }
      }
    },
    count {
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      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
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      covalent-unit 1,
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    }
  }
}