PC-Compounds ::= {
  {
    id {
      id cid 54661304
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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        16,
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        38,
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        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
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      element {
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        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,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        14,
        49,
        15,
        16,
        19,
        8,
        11,
        16,
        12,
        13,
        19,
        15,
        17,
        36,
        9,
        12,
        27,
        10,
        14,
        28,
        11,
        15,
        29,
        13,
        30,
        31,
        32,
        18,
        33,
        34,
        24,
        20,
        21,
        35,
        25,
        37,
        26,
        22,
        38,
        39,
        23,
        40,
        41,
        23,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        26,
        50,
        51
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 12,
        bottom 9,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 14,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 11,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 5,
        top 10,
        bottom 13,
        below 30,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          33,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
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              { -8224, 10, -4 }
            },
            data {
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              {
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              {
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                value fvec {
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                value fval { 1068586, 10, -3 }
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              {
                urn {
                  label "Shape",
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        data {
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            urn {
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          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
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          "16 0.57",
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      },
      {
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        },
        value fval { 68, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          "5 17 20 21 22 23 rings",
          "6 6 13 18 19 25 26 rings",
          "8 5 6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
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      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,
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    }
  }
}