PC-Compounds ::= {
  {
    id {
      id cid 9838899
    },
    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,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20
      },
      aid2 {
        9,
        46,
        21,
        4,
        5,
        11,
        22,
        7,
        9,
        15,
        6,
        10,
        23,
        8,
        12,
        24,
        8,
        25,
        26,
        27,
        28,
        13,
        29,
        14,
        18,
        30,
        13,
        31,
        32,
        16,
        17,
        33,
        34,
        35,
        16,
        36,
        37,
        38,
        39,
        40,
        20,
        19,
        41,
        42,
        43,
        44,
        45,
        21,
        47,
        48,
        21,
        49
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 11,
        bottom 5,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 9,
        bottom 7,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 10,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 12,
        bottom 8,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 13,
        bottom 4,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 14,
        bottom 18,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 17,
        bottom 16,
        below 33,
        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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          15,
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          22,
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          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
        },
        conformers {
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            z {
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              { -1141, 10, -4 }
            },
            data {
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                value fval { 35619, 10, -3 }
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                },
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                },
                value fval { 899527, 10, -3 }
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              {
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        data {
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            value fval { 6, 10, -1 }
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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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          "6 3 4 5 6 7 8 rings",
          "6 5 6 10 12 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}