PC-Compounds ::= {
  {
    id {
      id cid 9989254
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        18,
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      },
      element {
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        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
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        8,
        8
      },
      aid2 {
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        6,
        19,
        8,
        20,
        5,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 8,
        bottom 4,
        below 10,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          19,
          20
        },
        conformers {
          {
            x {
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              { -19375, 10, -4 },
              { 24828, 10, -4 },
              { -894, 10, -3 },
              { 5022, 10, -4 },
              { -18522, 10, -4 },
              { -8403, 10, -4 },
              { 12327, 10, -4 },
              { -12999, 10, -4 },
              { 422, 10, -3 },
              { -2859, 10, -3 },
              { -15314, 10, -4 },
              { -18286, 10, -4 },
              { -536, 10, -3 },
              { -1448, 10, -4 },
              { 6708, 10, -4 },
              { 14577, 10, -4 },
              { 8424, 10, -4 },
              { -22506, 10, -4 },
              { 29274, 10, -4 }
            },
            y {
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              { 15484, 10, -4 },
              { 10121, 10, -4 },
              { -6173, 10, -4 },
              { -203, 10, -4 },
              { 4414, 10, -4 },
              { -18096, 10, -4 },
              { 4443, 10, -4 },
              { -9784, 10, -4 },
              { 8213, 10, -4 },
              { 264, 10, -4 },
              { 8088, 10, -4 },
              { -22758, 10, -4 },
              { -15117, 10, -4 },
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              { -3943, 10, -4 },
              { -12587, 10, -4 },
              { 12129, 10, -4 },
              { 1296, 10, -3 }
            },
            z {
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              { -3953, 10, -4 },
              { 189, 10, -3 },
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              { -3804, 10, -4 },
              { -7718, 10, -4 },
              { -776, 10, -3 },
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              { 1181, 10, -3 },
              { -5004, 10, -4 },
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              { -13211, 10, -4 },
              { -14415, 10, -4 },
              { 19582, 10, -4 },
              { 13646, 10, -4 },
              { -12123, 10, -4 }
            },
            data {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
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              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 3553, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                }
              },
              {
                urn {
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                  software "OEShape",
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                value fvec {
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              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 264953, 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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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
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          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      },
      {
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      {
        urn {
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          datatype stringlist,
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          "1 3 acceptor",
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          "1 7 hydrophobe"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}