PC-Compounds ::= {
  {
    id {
      id cid 4252639
    },
    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,
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        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        12,
        13,
        21,
        6,
        7,
        28,
        8,
        21,
        32,
        9,
        14,
        27,
        8,
        12,
        13,
        17,
        18,
        11,
        12,
        15,
        13,
        16,
        29,
        30,
        31,
        19,
        33,
        20,
        34,
        22,
        35,
        23,
        36,
        20,
        37,
        38,
        24,
        25,
        39,
        25,
        40,
        26,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 9,
        bottom 14,
        below 27,
        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,
          43,
          44,
          45,
          46
        },
        conformers {
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            y {
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              { -2292, 10, -4 },
              { -27618, 10, -4 },
              { -3832, 10, -3 },
              { -42036, 10, -4 }
            },
            z {
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              { -6418, 10, -4 },
              { -14875, 10, -4 },
              { -1731, 10, -4 },
              { -10926, 10, -4 }
            },
            data {
              {
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                  release "2009.12.11"
                },
                value sval "0040E3DF00000001"
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              {
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                },
                value fval { 965214, 10, -4 }
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              {
                urn {
                  label "Feature",
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                },
                value fval { 50769, 10, -3 }
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              {
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              },
              {
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                  label "Shape",
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                  release "2012.11.26"
                },
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              {
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                  release "2012.11.26"
                },
                value fval { 1102864, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2751, 10, -1 }
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            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            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 "2012.11.26"
        },
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          "11 0.09",
          "12 0.47",
          "13 0.47",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
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          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
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      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 6, 10, 0 }
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      {
        urn {
          label "Features",
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          release "2012.11.26"
        },
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          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "6 10 11 15 16 19 20 rings",
          "6 7 8 10 11 12 13 rings",
          "6 9 17 18 22 23 25 rings"
        }
      }
    },
    count {
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      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 19
    }
  }
}