PC-Compounds ::= {
  {
    id {
      id cid 277
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7
      },
      element {
        o,
        o,
        n,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3
      },
      aid2 {
        4,
        7,
        4,
        4,
        5,
        6
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7
        },
        conformers {
          {
            x {
              { 2895, 10, -4 },
              { -12405, 10, -4 },
              { 10247, 10, -4 },
              { -737, 10, -4 },
              { 19662, 10, -4 },
              { 9305, 10, -4 },
              { -4898, 10, -4 }
            },
            y {
              { -12791, 10, -4 },
              { 401, 10, -3 },
              { 8489, 10, -4 },
              { 292, 10, -4 },
              { 4713, 10, -4 },
              { 1859, 10, -3 },
              { -1875, 10, -3 }
            },
            z {
              { 1, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 1, 10, -4 },
              { 3, 10, -4 },
              { 2, 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 "0000011500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 25076, 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 { 15223, 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 9292136039648784131",
                  "20096714 4 18411420647775719392",
                  "21015797 1 8790882995002485033",
                  "5943 1 12903257813729494601"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 656, 10, -1 },
                  { 115, 10, -2 },
                  { 111, 10, -2 },
                  { 54, 10, -2 },
                  { 11, 10, -2 },
                  { 39, 10, -2 },
                  { 0, 10, 0 },
                  { -38, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 114875, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 433, 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 "2010.07.16"
            },
            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 {
          "7",
          "1 -0.65",
          "2 -0.57",
          "3 -0.8",
          "4 0.78",
          "5 0.37",
          "6 0.37",
          "7 0.5"
        }
      },
      {
        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 { 0, 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",
          "4 1 2 3 4 anion"
        }
      }
    },
    count {
      heavy-atom 4,
      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 2
    }
  }
}