PC-Compounds ::= {
  {
    id {
      id cid 68160
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6
      },
      element {
        s,
        s,
        n,
        n,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4
      },
      aid2 {
        2,
        5,
        6,
        5,
        6
      },
      order {
        single,
        single,
        single,
        triple,
        triple
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6
        },
        conformers {
          {
            x {
              { -7257, 10, -4 },
              { 7254, 10, -4 },
              { -25053, 10, -4 },
              { 25052, 10, -4 },
              { -17796, 10, -4 },
              { 178, 10, -2 }
            },
            y {
              { 10516, 10, -4 },
              { 10516, 10, -4 },
              { -9285, 10, -4 },
              { -9288, 10, -4 },
              { -1232, 10, -4 },
              { -1227, 10, -4 }
            },
            z {
              { -7254, 10, -4 },
              { 7254, 10, -4 },
              { 2945, 10, -4 },
              { -2943, 10, -4 },
              { -1187, 10, -4 },
              { 1186, 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 "00010A4000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -86873, 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 { 10149, 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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                  "14390081 3 9079123254106189863",
                  "16714656 1 17967812696008810053",
                  "20096714 4 10087376533420877557",
                  "20711978 78 18129929208471242157",
                  "23552449 11 17987803041456888013",
                  "29004967 10 18131061632712774504"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 353, 10, -2 },
                  { 127, 10, -2 },
                  { 86, 10, -2 },
                  { 0, 10, 0 },
                  { 15, 10, -2 },
                  { 0, 10, 0 },
                  { -174, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 19, 10, -2 },
                  { 45, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 198325, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 812, 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 "2010.05.05"
            },
            value ivec {
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              4,
              3,
              6,
              2
            }
          }
        }
      }
    },
    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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          "1 -0.04",
          "2 -0.04",
          "3 -0.56",
          "4 -0.56",
          "5 0.59",
          "6 0.59"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
          "1 3 acceptor",
          "1 4 acceptor"
        }
      }
    },
    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 1
    }
  }
}