PC-Compounds ::= {
  {
    id {
      id cid 54686983
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        19,
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        30,
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        35,
        36,
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        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
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        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 8,
          value -1
        },
        {
          aid 11,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
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        23,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
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      aid2 {
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        12,
        25,
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        41,
        16,
        21,
        30,
        21,
        11,
        11,
        13,
        16,
        18,
        24,
        44,
        45,
        14,
        15,
        32,
        17,
        21,
        19,
        20,
        17,
        22,
        23,
        24,
        33,
        28,
        34,
        26,
        35,
        27,
        36,
        29,
        26,
        27,
        37,
        38,
        29,
        39,
        40,
        31,
        42,
        43,
        46,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 10,
        top 14,
        bottom 15,
        below 32,
        parity any,
        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,
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          30,
          31,
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          36,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
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              { 16544, 10, -4 },
              { -1469, 10, -3 },
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              { 13391, 10, -4 },
              { 35, 10, -1 },
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              { 2143, 10, -3 },
              { 15455, 10, -4 }
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            z {
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              { -22313, 10, -4 },
              { -11623, 10, -4 },
              { -27898, 10, -4 }
            },
            data {
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                  release "2011.09.13"
                },
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              {
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                  label "Energy",
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                value fval { 60998, 10, -3 }
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              {
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              },
              {
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                  release "2012.11.26"
                },
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              {
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 1250121, 10, -3 }
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              {
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                  release "2012.11.26"
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                value fval { 321, 10, 0 }
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        data {
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            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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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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          "26 -0.15",
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      },
      {
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        },
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      },
      {
        urn {
          label "Features",
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          release "2012.11.26"
        },
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          "1 7 acceptor",
          "1 8 acceptor",
          "1 8 anion",
          "1 9 acceptor",
          "5 10 13 14 16 17 rings",
          "6 15 19 20 24 28 29 rings",
          "6 18 22 23 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}