PC-Compounds ::= {
  {
    id {
      id cid 3291
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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        19,
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      },
      element {
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        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        8,
        10,
        10,
        10
      },
      aid2 {
        7,
        9,
        7,
        9,
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        5,
        6,
        7,
        8,
        9,
        11,
        12,
        10,
        13,
        14,
        15,
        16,
        17,
        19,
        20,
        21
      },
      order {
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        double,
        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 8,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          6,
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          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
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              { 27476, 10, -4 },
              { 15193, 10, -4 },
              { -6408, 10, -4 },
              { 3306, 10, -4 },
              { -18236, 10, -4 },
              { 2108, 10, -4 },
              { -11271, 10, -4 },
              { 16909, 10, -4 },
              { -27032, 10, -4 },
              { 16, 10, -2 },
              { 3073, 10, -4 },
              { -14654, 10, -4 },
              { -24281, 10, -4 },
              { -18717, 10, -4 },
              { -15675, 10, -4 },
              { -2985, 10, -4 },
              { 22907, 10, -4 },
              { -21439, 10, -4 },
              { -32326, 10, -4 },
              { -34705, 10, -4 }
            },
            y {
              { 23355, 10, -4 },
              { -11847, 10, -4 },
              { 7842, 10, -4 },
              { -217, 10, -4 },
              { -12026, 10, -4 },
              { -1142, 10, -4 },
              { 11937, 10, -4 },
              { 842, 10, -4 },
              { -5707, 10, -4 },
              { -13038, 10, -4 },
              { -17567, 10, -4 },
              { -19007, 10, -4 },
              { -1952, 10, -4 },
              { 8007, 10, -4 },
              { 881, 10, -3 },
              { -8506, 10, -4 },
              { 3298, 10, -4 },
              { 14269, 10, -4 },
              { -22432, 10, -4 },
              { -11765, 10, -4 },
              { -14124, 10, -4 }
            },
            z {
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              { -754, 10, -4 },
              { -1825, 10, -4 },
              { 2036, 10, -4 },
              { 305, 10, -4 },
              { -758, 10, -3 },
              { -1161, 10, -4 },
              { 1652, 10, -3 },
              { -667, 10, -4 },
              { -4328, 10, -4 },
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              { 8728, 10, -4 },
              { -17922, 10, -4 },
              { -7182, 10, -4 },
              { 1763, 10, -3 },
              { 20136, 10, -4 },
              { 23276, 10, -4 },
              { -3243, 10, -4 },
              { -3974, 10, -4 },
              { 5162, 10, -4 },
              { -12074, 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 "00000CDB00000002"
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 209518, 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 { 25371, 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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                  "137420 1 14255406538933259141",
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                  "16945 1 18120924014955490501",
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                  "20653085 51 13623822570156691230",
                  "21040471 1 17041757067508791701",
                  "23552333 60 17986960854204658891",
                  "23552423 10 18260831453889459878",
                  "241688 4 18411698764103504304",
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                  "5084963 1 18201997686267430554",
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              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 6, 10, -2 },
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 385305, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1124, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
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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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          "5 0.06",
          "7 0.57",
          "9 0.57"
        }
      },
      {
        urn {
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        },
        value fval { 16, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 3 donor",
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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 5
    }
  }
}