PC-Compounds ::= {
  {
    id {
      id cid 3036743
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13
      },
      aid2 {
        9,
        11,
        7,
        21,
        8,
        22,
        10,
        23,
        11,
        13,
        12,
        24,
        8,
        9,
        14,
        10,
        15,
        12,
        16,
        11,
        17,
        18,
        19,
        20,
        25,
        26,
        27
      },
      order {
        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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 10,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 11,
        bottom 8,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 5,
        bottom 10,
        below 18,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          4,
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          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27
        },
        conformers {
          {
            x {
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              { 2233, 10, -3 },
              { -2849, 10, -4 },
              { -25349, 10, -4 },
              { -21995, 10, -4 },
              { 24948, 10, -4 },
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              { -1699, 10, -4 },
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              { -13529, 10, -4 },
              { -11276, 10, -4 },
              { 24975, 10, -4 },
              { -20607, 10, -4 },
              { 12641, 10, -4 },
              { -1827, 10, -4 },
              { 12277, 10, -4 },
              { -15324, 10, -4 },
              { -11439, 10, -4 },
              { 25324, 10, -4 },
              { 3402, 10, -3 },
              { 21507, 10, -4 },
              { 4868, 10, -4 },
              { -23948, 10, -4 },
              { 16848, 10, -4 },
              { -11926, 10, -4 },
              { -19841, 10, -4 },
              { -29538, 10, -4 }
            },
            y {
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              { 1307, 10, -3 },
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              { -24027, 10, -4 },
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              { -3746, 10, -4 },
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              { -6201, 10, -4 },
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              { 19216, 10, -4 },
              { -4462, 10, -4 },
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              { -707, 10, -3 },
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              { 3513, 10, -3 },
              { 12615, 10, -4 },
              { -28237, 10, -4 },
              { -32193, 10, -4 },
              { -28871, 10, -4 },
              { -33023, 10, -4 }
            },
            z {
              { 274, 10, -3 },
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              { 4547, 10, -4 },
              { -4496, 10, -4 },
              { 2905, 10, -4 },
              { -1727, 10, -4 },
              { 2225, 10, -4 },
              { -199, 10, -3 },
              { -2332, 10, -4 },
              { 1933, 10, -4 },
              { -2332, 10, -4 },
              { 2765, 10, -4 },
              { -649, 10, -4 },
              { 1312, 10, -3 },
              { -12764, 10, -4 },
              { -13295, 10, -4 },
              { 12732, 10, -4 },
              { -13282, 10, -4 },
              { 1371, 10, -3 },
              { -989, 10, -4 },
              { -13257, 10, -4 },
              { 1961, 10, -4 },
              { -14108, 10, -4 },
              { 1627, 10, -4 },
              { 4271, 10, -4 },
              { -11505, 10, -4 },
              { 275, 10, -3 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 348646, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55884, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 324, 10, -2 },
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                  { 0, 10, 0 },
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              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                value fval { 459966, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
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        },
        data {
          {
            urn {
              label "Conformer",
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              datatype double,
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
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        }
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      {
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        value fval { 32, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          release "2012.11.26"
        },
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          "1 3 donor",
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          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}