PC-Compounds ::= {
  {
    id {
      id cid 121501
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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      },
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        c,
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        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
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        9,
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      aid2 {
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        21,
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        6,
        12,
        5,
        13,
        14,
        7,
        8,
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        16,
        17,
        9,
        18,
        10,
        19,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 4,
        bottom 6,
        below 12,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
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          20,
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          22,
          23
        },
        conformers {
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              { -14935, 10, -4 },
              { -832, 10, -4 },
              { -25775, 10, -4 },
              { 8229, 10, -4 },
              { 298, 10, -3 },
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              { 1607, 10, -3 },
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              { 35431, 10, -4 }
            },
            y {
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              { -4052, 10, -4 },
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              { 9168, 10, -4 },
              { -9703, 10, -4 },
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              { 849, 10, -3 },
              { -20151, 10, -4 },
              { 21701, 10, -4 },
              { -16999, 10, -4 },
              { -9167, 10, -4 },
              { 2746, 10, -3 },
              { 9524, 10, -4 }
            },
            z {
              { -441, 10, -3 },
              { 1374, 10, -4 },
              { -3302, 10, -4 },
              { 8707, 10, -4 },
              { 491, 10, -3 },
              { -10878, 10, -4 },
              { 1969, 10, -4 },
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              { -1548, 10, -4 },
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              { 602, 10, -3 },
              { -6608, 10, -4 },
              { 463, 10, -4 },
              { -4832, 10, -4 }
            },
            data {
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              {
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                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 149942, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 15223, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
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              {
                urn {
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              }
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          }
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        data {
          {
            urn {
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            },
            value fval { 4, 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",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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        },
        value fval { 2, 10, 0 }
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      {
        urn {
          label "Features",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 donor",
          "6 5 7 8 9 10 11 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 1
    }
  }
}