PC-Compounds ::= {
  {
    id {
      id cid 5939
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        6,
        7,
        6,
        8,
        9,
        6,
        10,
        11,
        7,
        12,
        13,
        7,
        14
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { -555, 10, -4 },
              { -23769, 10, -4 },
              { -11511, 10, -4 },
              { 18392, 10, -4 },
              { 16828, 10, -4 },
              { -1117, 10, -3 },
              { 11784, 10, -4 },
              { -25101, 10, -4 },
              { -32082, 10, -4 },
              { -20319, 10, -4 },
              { -304, 10, -3 },
              { 14305, 10, -4 },
              { 27529, 10, -4 },
              { 26006, 10, -4 }
            },
            y {
              { 7739, 10, -4 },
              { 5556, 10, -4 },
              { -13367, 10, -4 },
              { -3065, 10, -4 },
              { 1201, 10, -4 },
              { 182, 10, -4 },
              { 1754, 10, -4 },
              { 15449, 10, -4 },
              { -184, 10, -4 },
              { -18343, 10, -4 },
              { -18824, 10, -4 },
              { -2441, 10, -4 },
              { -7396, 10, -4 },
              { -3356, 10, -4 }
            },
            z {
              { 1325, 10, -4 },
              { 1324, 10, -4 },
              { -2282, 10, -4 },
              { 11155, 10, -4 },
              { -11829, 10, -4 },
              { 166, 10, -4 },
              { 142, 10, -4 },
              { 3117, 10, -4 },
              { 441, 10, -4 },
              { -3018, 10, -4 },
              { -3415, 10, -4 },
              { 20416, 10, -4 },
              { 10375, 10, -4 },
              { -11328, 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 "0000173300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 218502, 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 { 30585, 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 18338814341764285493",
                  "20096714 4 16950857988835147532",
                  "21040471 1 18341897338087802701",
                  "24536 1 17775288308553195889",
                  "29004967 10 16486978409690234658",
                  "5460574 1 8935001464628670313"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11915, 10, -2 },
                  { 273, 10, -2 },
                  { 92, 10, -2 },
                  { 91, 10, -2 },
                  { 49, 10, -2 },
                  { 23, 10, -2 },
                  { -3, 10, -2 },
                  { -12, 10, -2 },
                  { 12, 10, -2 },
                  { 34, 10, -2 },
                  { -2, 10, -2 },
                  { -6, 10, -1 },
                  { 4, 10, -2 },
                  { -18, 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 { 224046, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 706, 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,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.66",
          "10 0.4",
          "11 0.4",
          "12 0.4",
          "13 0.4",
          "14 0.4",
          "2 -0.85",
          "3 -0.85",
          "4 -0.85",
          "5 -0.85",
          "6 0.55",
          "7 0.71",
          "8 0.4",
          "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 {
          "6",
          "1 2 donor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "4 1 2 3 6 cation",
          "4 1 4 5 7 cation"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}