PC-Compounds ::= {
  {
    id {
      id cid 57214080
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        11,
        13,
        17,
        35,
        16,
        17,
        18,
        21,
        39,
        21,
        10,
        13,
        16,
        14,
        18,
        34,
        11,
        12,
        17,
        12,
        15,
        27,
        28,
        14,
        29,
        16,
        30,
        31,
        32,
        33,
        19,
        20,
        21,
        36,
        22,
        23,
        24,
        37,
        25,
        38,
        26,
        40,
        26,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 8,
        top 12,
        bottom 11,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 10,
        bottom 12,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 8,
        bottom 14,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 9,
        top 13,
        bottom 16,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 18,
        top 20,
        bottom 21,
        below 36,
        parity any,
        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,
          40,
          41,
          42
        },
        conformers {
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            y {
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              { 29829, 10, -4 },
              { 44744, 10, -4 }
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            z {
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              { 13049, 10, -4 },
              { -10174, 10, -4 },
              { -16555, 10, -4 },
              { 1596, 10, -3 },
              { 1255, 10, -4 }
            },
            data {
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                  release "2012.02.08"
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              {
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              {
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                value fval { 1063477, 10, -3 }
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              {
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        data {
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            urn {
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              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
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            },
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    },
    props {
      {
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          name "MMFF94 Partial",
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
        urn {
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          "3 2 4 17 anion",
          "3 6 7 21 anion",
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        }
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    },
    count {
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      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
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      bond-chiral-undef 0,
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      covalent-unit 1,
      tautomers 4
    }
  }
}