PC-Compounds ::= {
  {
    id {
      id cid 11174599
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        20,
        21,
        21
      },
      aid2 {
        14,
        19,
        15,
        19,
        16,
        32,
        17,
        33,
        18,
        34,
        19,
        35,
        20,
        36,
        21,
        37,
        12,
        22,
        29,
        20,
        22,
        22,
        38,
        39,
        13,
        16,
        18,
        14,
        20,
        23,
        17,
        24,
        16,
        17,
        25,
        26,
        21,
        19,
        27,
        28,
        30,
        31
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 9,
        top 16,
        bottom 13,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 20,
        bottom 14,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 17,
        bottom 13,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 16,
        bottom 17,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 3,
        top 12,
        bottom 15,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 14,
        bottom 15,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 5,
        top 12,
        bottom 19,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 1,
        top 2,
        bottom 6,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 7,
        top 10,
        bottom 13,
        below 28,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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
        },
        conformers {
          {
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              { -17929, 10, -4 },
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              { 43955, 10, -4 },
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              { -9651, 10, -4 },
              { -16004, 10, -4 },
              { -1367, 10, -4 },
              { -19513, 10, -4 },
              { 5182, 10, -4 },
              { -9541, 10, -4 },
              { 15383, 10, -4 },
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            y {
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              { 825, 10, -3 },
              { -5663, 10, -4 }
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            z {
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              { 3873, 10, -4 },
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              { -2572, 10, -4 },
              { -4042, 10, -4 },
              { -10571, 10, -4 },
              { 7252, 10, -4 },
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              { -24896, 10, -4 },
              { 4915, 10, -4 },
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              { -13654, 10, -4 },
              { -1053, 10, -3 },
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              { -27082, 10, -4 },
              { -15387, 10, -4 },
              { 16026, 10, -4 },
              { 24945, 10, -4 },
              { 14284, 10, -4 },
              { -7453, 10, -4 },
              { -14547, 10, -4 },
              { -6278, 10, -4 }
            },
            data {
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              {
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              {
                urn {
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                value fval { 12528, 10, -2 }
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              {
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              {
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        data {
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            urn {
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            value fval { 6, 10, -1 }
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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",
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      {
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      {
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 donor",
          "4 9 10 11 22 cation",
          "6 1 12 13 14 18 19 rings",
          "6 1 2 14 15 17 19 rings",
          "6 12 13 14 15 16 17 rings",
          "6 2 12 15 16 18 19 rings",
          "6 9 10 12 13 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}