PC-Compounds ::= {
  {
    id {
      id cid 857
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
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        9,
        10,
        11,
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        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
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        6,
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      },
      aid2 {
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        5,
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        8,
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 5,
        bottom 9,
        below 13,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
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              { -20098, 10, -4 },
              { -4914, 10, -4 },
              { 4101, 10, -4 },
              { -24212, 10, -4 },
              { -24407, 10, -4 },
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              { -25182, 10, -4 },
              { -2574, 10, -4 },
              { -2455, 10, -4 },
              { 2479, 10, -4 },
              { -20182, 10, -4 },
              { -20775, 10, -4 },
              { -35125, 10, -4 },
              { -19121, 10, -4 },
              { -23732, 10, -4 },
              { -35052, 10, -4 },
              { -5393, 10, -4 },
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              { 31133, 10, -4 }
            },
            y {
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              { 7592, 10, -4 },
              { 15429, 10, -4 },
              { -3828, 10, -4 },
              { -4731, 10, -4 },
              { 1021, 10, -4 },
              { -10696, 10, -4 },
              { 10866, 10, -4 },
              { -1213, 10, -4 },
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              { -21091, 10, -4 },
              { -10778, 10, -4 },
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              { 11415, 10, -4 },
              { 17058, 10, -4 },
              { 195, 10, -2 },
              { -15884, 10, -4 }
            },
            z {
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              { -5507, 10, -4 },
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              { -3914, 10, -4 },
              { -8473, 10, -4 },
              { 4227, 10, -4 },
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              { 11622, 10, -4 },
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              { -12148, 10, -4 },
              { -1007, 10, -3 },
              { 2946, 10, -4 }
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            data {
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                  name "ID",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
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              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30505, 10, -3 }
              },
              {
                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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                  "3248919 1 17967817175459155210",
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              },
              {
                urn {
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                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 311874, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
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                value fval { 1064, 10, -1 }
              }
            }
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        data {
          {
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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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          "3 -0.99",
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      },
      {
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          software "OEChem",
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        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
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        },
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          "3 1 2 9 anion",
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        }
      }
    },
    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
    }
  }
}