PC-Compounds ::= {
  {
    id {
      id cid 3657
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9
      },
      element {
        o,
        o,
        n,
        n,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4
      },
      aid2 {
        3,
        9,
        5,
        5,
        6,
        5,
        7,
        8
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9
        },
        conformers {
          {
            x {
              { 18879, 10, -4 },
              { -4855, 10, -4 },
              { 6761, 10, -4 },
              { -16135, 10, -4 },
              { -4649, 10, -4 },
              { 7173, 10, -4 },
              { -15733, 10, -4 },
              { -25334, 10, -4 },
              { 20835, 10, -4 }
            },
            y {
              { -95, 10, -4 },
              { -13044, 10, -4 },
              { 6946, 10, -4 },
              { 6939, 10, -4 },
              { -745, 10, -4 },
              { 16897, 10, -4 },
              { 17075, 10, -4 },
              { 266, 10, -3 },
              { -76, 10, -4 }
            },
            z {
              { -27, 10, -4 },
              { -3, 10, -4 },
              { 26, 10, -4 },
              { -29, 10, -4 },
              { 33, 10, -4 },
              { 1878, 10, -4 },
              { -26, 10, -4 },
              { -67, 10, -4 },
              { -955, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00000E4900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 70139, 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 { 15276, 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 {
                  "139733 1 9221305504771690690",
                  "20096714 4 18409166597393753376",
                  "21015797 1 9295290560020503315",
                  "5460574 1 9295288339443406912",
                  "5943 1 13084997456695270803"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 812, 10, -1 },
                  { 186, 10, -2 },
                  { 103, 10, -2 },
                  { 53, 10, -2 },
                  { 55, 10, -2 },
                  { 28, 10, -2 },
                  { 0, 10, 0 },
                  { -34, 10, -2 },
                  { 0, 10, 0 },
                  { -23, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 144194, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 53, 10, 0 }
              }
            }
          }
        },
        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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.44",
          "2 -0.57",
          "3 -0.39",
          "4 -0.8",
          "5 0.69",
          "6 0.37",
          "7 0.37",
          "8 0.37",
          "9 0.4"
        }
      },
      {
        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 {
          "3",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 5,
      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 4
    }
  }
}