PC-Compounds ::= {
  {
    id {
      id cid 7098660
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        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,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24
      },
      aid2 {
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        13,
        16,
        19,
        25,
        25,
        10,
        16,
        33,
        11,
        16,
        34,
        19,
        22,
        49,
        24,
        51,
        52,
        53,
        11,
        12,
        26,
        13,
        27,
        14,
        28,
        29,
        30,
        15,
        31,
        32,
        17,
        35,
        36,
        18,
        37,
        38,
        19,
        39,
        40,
        21,
        23,
        41,
        42,
        22,
        43,
        44,
        47,
        48,
        24,
        45,
        46,
        25,
        50
      },
      order {
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        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 6,
        top 11,
        bottom 12,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 7,
        top 13,
        bottom 10,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 14,
        bottom 10,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 9,
        top 23,
        bottom 25,
        below 50,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
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          35,
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          38,
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          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
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          "1 8 donor",
          "1 9 cation",
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          "3 4 5 25 anion",
          "4 14 15 17 18 hydrophobe",
          "5 1 10 11 12 13 rings",
          "5 6 7 10 11 16 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 6
    }
  }
}