PC-Compound ::= {
  id {
    id cid 197775
  },
  atoms {
    aid {
      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,
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      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      24,
      26,
      26,
      27,
      27,
      28,
      28,
      28
    },
    aid2 {
      9,
      16,
      16,
      28,
      19,
      26,
      22,
      26,
      23,
      27,
      25,
      27,
      8,
      12,
      18,
      9,
      10,
      29,
      11,
      30,
      13,
      17,
      15,
      20,
      14,
      31,
      32,
      16,
      19,
      15,
      33,
      34,
      21,
      35,
      24,
      36,
      37,
      38,
      39,
      22,
      23,
      40,
      25,
      41,
      24,
      25,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49
    },
    order {
      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,
      single,
      single,
      single,
      single,
      single,
      single,
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      single,
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      single,
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      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 7,
      top 9,
      bottom 10,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 8,
      bottom 11,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 1,
      top 13,
      bottom 2,
      below 35,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
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        19,
        20,
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        22,
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        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      conformers {
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          z {
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          },
          data {
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            {
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            {
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              value fval { 66396, 10, -3 }
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            {
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            {
              urn {
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              },
              value fvec {
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            {
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            {
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                release "2012.11.26"
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      data {
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          },
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        },
        {
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          value ivec {
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      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
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        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
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        "40 0.15",
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      }
    },
    {
      urn {
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      },
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    {
      urn {
        label "Features",
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        software "OEShape",
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      },
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        "5 3 4 19 22 26 rings",
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        "6 10 13 17 19 22 24 rings",
        "6 11 15 20 21 23 25 rings",
        "7 7 8 9 11 12 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 3,
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    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}