PC-Compounds ::= {
  {
    id {
      id cid 441278
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
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        19,
        20,
        21,
        22,
        23,
        24,
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        38,
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        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        16,
        42,
        5,
        9,
        13,
        4,
        6,
        8,
        11,
        5,
        12,
        22,
        7,
        23,
        9,
        24,
        25,
        10,
        26,
        27,
        10,
        14,
        28,
        29,
        15,
        30,
        31,
        32,
        33,
        34,
        35,
        18,
        36,
        37,
        16,
        38,
        17,
        39,
        17,
        40,
        19,
        41,
        20,
        21,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 6,
        bottom 8,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 12,
        bottom 5,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 4,
        bottom 7,
        below 23,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          31,
          32,
          33,
          34,
          35,
          36,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
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            z {
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              { 11755, 10, -4 },
              { -4799, 10, -4 },
              { 4528, 10, -4 }
            },
            data {
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        data {
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          source "openeye.com",
          release "2012.11.26"
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          "16 0.08",
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      },
      {
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        },
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      {
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      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}