PC-Compounds ::= {
  {
    id {
      id cid 597
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        8
      },
      aid2 {
        7,
        5,
        7,
        9,
        5,
        12,
        13,
        7,
        8,
        6,
        8,
        10,
        11
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { 22134, 10, -4 },
              { -595, 10, -4 },
              { -24422, 10, -4 },
              { 12935, 10, -4 },
              { -12406, 10, -4 },
              { -11643, 10, -4 },
              { 12088, 10, -4 },
              { 1908, 10, -4 },
              { -1331, 10, -4 },
              { -20223, 10, -4 },
              { 2351, 10, -4 },
              { -33089, 10, -4 },
              { -24533, 10, -4 }
            },
            y {
              { 11188, 10, -4 },
              { 9816, 10, -4 },
              { 9214, 10, -4 },
              { -9744, 10, -4 },
              { 2676, 10, -4 },
              { -10726, 10, -4 },
              { 4056, 10, -4 },
              { -16478, 10, -4 },
              { 19946, 10, -4 },
              { -17317, 10, -4 },
              { -27487, 10, -4 },
              { 3984, 10, -4 },
              { 19332, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -3, 10, -4 },
              { 3, 10, -4 },
              { 3, 10, -4 },
              { -3, 10, -4 },
              { 5, 10, -4 },
              { 3, 10, -4 },
              { 6, 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 "0000025500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 198529, 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 { 35644, 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 {
                  "16714656 1 18050292771124774654",
                  "18185500 45 17618784656774225947",
                  "20096714 4 18411138008899586891",
                  "21040471 1 18410855490266811876",
                  "23552423 10 18260831557200828974",
                  "29004967 10 18046354032764039387"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14382, 10, -2 },
                  { 253, 10, -2 },
                  { 158, 10, -2 },
                  { 57, 10, -2 },
                  { 18, 10, -2 },
                  { 43, 10, -2 },
                  { 0, 10, 0 },
                  { -104, 10, -2 },
                  { 0, 10, 0 },
                  { -7, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 3, 10, -2 },
                  { 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 { 296736, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 816, 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 {
              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 {
          "13",
          "1 -0.57",
          "10 0.15",
          "11 0.06",
          "12 0.4",
          "13 0.4",
          "2 -0.54",
          "3 -0.9",
          "4 -0.66",
          "5 0.21",
          "6 -0.14",
          "7 0.84",
          "8 0.38",
          "9 0.37"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "6 2 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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 9
    }
  }
}