PC-Compounds ::= {
  {
    id {
      id cid 9576788
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
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        24,
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        26,
        27,
        28,
        29,
        30,
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        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        10,
        19,
        8,
        38,
        22,
        44,
        9,
        15,
        20,
        6,
        18,
        45,
        46,
        8,
        10,
        11,
        12,
        9,
        13,
        14,
        26,
        18,
        27,
        15,
        28,
        29,
        16,
        19,
        17,
        30,
        31,
        16,
        32,
        33,
        34,
        35,
        21,
        18,
        36,
        37,
        22,
        24,
        39,
        40,
        23,
        41,
        23,
        42,
        25,
        43,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 11,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 9,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 8,
        bottom 14,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 18,
        bottom 7,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 5,
        ltop -1,
        lbottom 6,
        right 18,
        rtop 17,
        rbottom 10,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
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          6,
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          10,
          11,
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          34,
          35,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
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            },
            data {
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              {
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              {
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                value fvec {
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                value fval { 1080413, 10, -3 }
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              {
                urn {
                  label "Shape",
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        data {
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          },
          {
            urn {
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            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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        },
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        urn {
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
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          "6 7 8 10 13 17 18 rings",
          "6 7 8 9 12 14 16 rings"
        }
      }
    },
    count {
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      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 1,
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      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}