PC-Compounds ::= {
  {
    id {
      id cid 6604755
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13
      },
      aid2 {
        7,
        25,
        8,
        26,
        11,
        27,
        13,
        28,
        6,
        9,
        10,
        7,
        8,
        14,
        11,
        15,
        12,
        16,
        12,
        17,
        18,
        13,
        19,
        20,
        13,
        21,
        22,
        23,
        24
      },
      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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 11,
        bottom 6,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 12,
        bottom 6,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 13,
        bottom 7,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 10,
        bottom 11,
        below 24,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          14,
          15,
          16,
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          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
            x {
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              { -21085, 10, -4 },
              { -3172, 10, -3 },
              { 5016, 10, -4 },
              { 6645, 10, -4 },
              { -2833, 10, -4 },
              { 21675, 10, -4 },
              { 1567, 10, -3 },
              { -8418, 10, -4 },
              { -17355, 10, -4 },
              { 27581, 10, -4 },
              { -18604, 10, -4 },
              { 4571, 10, -4 },
              { -511, 10, -4 },
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              { 13186, 10, -4 },
              { 17897, 10, -4 },
              { -9256, 10, -4 },
              { -10822, 10, -4 },
              { -24321, 10, -4 },
              { 35027, 10, -4 },
              { 32344, 10, -4 },
              { -16992, 10, -4 },
              { 7562, 10, -4 },
              { 34713, 10, -4 },
              { -19757, 10, -4 },
              { -3799, 10, -3 }
            },
            y {
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              { -18475, 10, -4 },
              { -15842, 10, -4 },
              { 7903, 10, -4 },
              { -8842, 10, -4 },
              { -6636, 10, -4 },
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              { -7025, 10, -4 },
              { 28668, 10, -4 },
              { 9958, 10, -4 },
              { 17642, 10, -4 },
              { -5588, 10, -4 }
            },
            z {
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              { 113, 10, -2 },
              { -12017, 10, -4 },
              { 4055, 10, -4 },
              { 1727, 10, -4 },
              { -3683, 10, -4 },
              { 3425, 10, -4 },
              { -193, 10, -3 },
              { -4308, 10, -4 },
              { -327, 10, -4 },
              { 1784, 10, -4 },
              { -4547, 10, -4 },
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              { -14494, 10, -4 },
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              { -887, 10, -3 },
              { -1455, 10, -3 },
              { 154, 10, -3 },
              { 3975, 10, -4 },
              { -10991, 10, -4 },
              { 716, 10, -3 },
              { 2994, 10, -4 },
              { -14408, 10, -4 },
              { 17438, 10, -4 },
              { -705, 10, -4 },
              { 11706, 10, -4 },
              { -14987, 10, -4 },
              { 8481, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
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              {
                urn {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 291324, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 55915, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  version "2.1",
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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              {
                urn {
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        data {
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            },
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          {
            urn {
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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"
        },
        value slist {
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      {
        urn {
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          "1 4 donor",
          "1 5 cation",
          "5 5 6 8 9 12 rings",
          "6 5 6 7 10 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}