PC-Compounds ::= {
  {
    id {
      id cid 5458848
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
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        11,
        11
      },
      aid2 {
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        6,
        7,
        16,
        10,
        11,
        8,
        6,
        7,
        12,
        8,
        13,
        9,
        14,
        10,
        10,
        15,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 5,
        bottom 8,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 5,
        bottom 9,
        below 14,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
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          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
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              { -23781, 10, -4 },
              { 21764, 10, -4 },
              { 14823, 10, -4 },
              { -18042, 10, -4 },
              { -7231, 10, -4 },
              { -14741, 10, -4 },
              { 6263, 10, -4 },
              { -651, 10, -4 },
              { 8973, 10, -4 },
              { 29988, 10, -4 },
              { -26149, 10, -4 },
              { -7888, 10, -4 },
              { -16382, 10, -4 },
              { 1816, 10, -4 },
              { -3278, 10, -3 },
              { 26339, 10, -4 },
              { 30748, 10, -4 },
              { 40036, 10, -4 }
            },
            y {
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              { -15958, 10, -4 },
              { -7491, 10, -4 },
              { 18964, 10, -4 },
              { 4271, 10, -4 },
              { 14484, 10, -4 },
              { -10179, 10, -4 },
              { 10486, 10, -4 },
              { -13176, 10, -4 },
              { -4042, 10, -4 },
              { -9671, 10, -4 },
              { 6186, 10, -4 },
              { 23559, 10, -4 },
              { -15286, 10, -4 },
              { -23685, 10, -4 },
              { -14847, 10, -4 },
              { -18074, 10, -4 },
              { -671, 10, -4 },
              { -1218, 10, -3 }
            },
            z {
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              { -4981, 10, -4 },
              { -5691, 10, -4 },
              { -2375, 10, -4 },
              { 62, 10, -2 },
              { 4293, 10, -4 },
              { 4428, 10, -4 },
              { -163, 10, -4 },
              { 189, 10, -4 },
              { -1848, 10, -4 },
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              { 13083, 10, -4 },
              { 10182, 10, -4 },
              { 13992, 10, -4 },
              { -1194, 10, -4 },
              { -146, 10, -3 },
              { 11618, 10, -4 },
              { 11811, 10, -4 },
              { 2077, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00534BA000000007"
              },
              {
                urn {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 236432, 10, -4 }
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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 { 30455, 10, -3 }
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              {
                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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                  "12524768 44 17982176621298396022",
                  "13024252 1 16009611061109111594",
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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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                  { -3, 10, -2 },
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 424705, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
                },
                value fval { 1148, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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        }
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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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          "11 0.28",
          "12 0.1",
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      },
      {
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          release "2012.11.26"
        },
        value fval { 14, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          release "2012.11.26"
        },
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          "1 3 acceptor",
          "1 4 acceptor",
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        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}