PC-Compounds ::= {
  {
    id {
      id cid 351317
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6
      },
      aid2 {
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        3,
        4,
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        8,
        5,
        6,
        9,
        10
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
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              { 427, 10, -4 },
              { 133, 10, -2 },
              { -7895, 10, -4 },
              { 953, 10, -4 },
              { 13294, 10, -4 },
              { -1796, 10, -4 },
              { 20869, 10, -4 },
              { -2199, 10, -4 },
              { 22666, 10, -4 }
            },
            y {
              { -17, 10, -3 },
              { 11338, 10, -4 },
              { 6967, 10, -4 },
              { 232, 10, -4 },
              { -11756, 10, -4 },
              { -6611, 10, -4 },
              { 21202, 10, -4 },
              { 12469, 10, -4 },
              { -22026, 10, -4 },
              { -11923, 10, -4 }
            },
            z {
              { -46, 10, -4 },
              { 138, 10, -4 },
              { -165, 10, -4 },
              { -3, 10, -4 },
              { -15, 10, -4 },
              { 91, 10, -4 },
              { 128, 10, -4 },
              { 3653, 10, -4 },
              { 226, 10, -4 },
              { 573, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00055C5500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 214033, 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 { 21893, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "20096714 4 18339363079491452648",
                  "21015797 1 9294126151399967978",
                  "21040471 1 18338797943447156928",
                  "29004967 10 18334583412377843435",
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 116, 10, -2 },
                  { 57, 10, -2 },
                  { 54, 10, -2 },
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                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 220577, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 638, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 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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          "6 -0.05",
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          "8 0.4",
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        }
      },
      {
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          release "2012.01.18"
        },
        value fval { 0, 10, 0 }
      },
      {
        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",
          "5 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}