PC-Compounds ::= {
  {
    id {
      id cid 2094
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        8,
        10
      },
      aid2 {
        9,
        3,
        7,
        12,
        8,
        13,
        7,
        10,
        9,
        10,
        7,
        8,
        9,
        11,
        14
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 18177, 10, -4 },
              { -21033, 10, -4 },
              { -23796, 10, -4 },
              { 355, 10, -4 },
              { 20055, 10, -4 },
              { -1352, 10, -4 },
              { -7301, 10, -4 },
              { -12163, 10, -4 },
              { 13104, 10, -4 },
              { 13952, 10, -4 },
              { -12657, 10, -4 },
              { -27958, 10, -4 },
              { -32696, 10, -4 },
              { 20309, 10, -4 }
            },
            y {
              { 18841, 10, -4 },
              { -6662, 10, -4 },
              { 6473, 10, -4 },
              { -18203, 10, -4 },
              { -4224, 10, -4 },
              { 5845, 10, -4 },
              { -7809, 10, -4 },
              { 13787, 10, -4 },
              { 7697, 10, -4 },
              { -15745, 10, -4 },
              { 24553, 10, -4 },
              { -13996, 10, -4 },
              { 10424, 10, -4 },
              { -24754, 10, -4 }
            },
            z {
              { -135, 10, -4 },
              { -227, 10, -4 },
              { 18, 10, -3 },
              { -4, 10, -4 },
              { 69, 10, -4 },
              { 54, 10, -4 },
              { -7, 10, -3 },
              { 68, 10, -4 },
              { -27, 10, -4 },
              { 95, 10, -4 },
              { -134, 10, -4 },
              { 464, 10, -4 },
              { -2523, 10, -4 },
              { 191, 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 "0000082E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 512911, 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 { 37311, 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 {
                  "16945 1 18338516331115953799",
                  "18185500 45 18050849914113717130",
                  "21040471 1 18266740366710508416",
                  "23552423 10 18407760330701342375",
                  "241688 4 17618787950982402834",
                  "2748010 2 18337955717524423927",
                  "29004967 10 18192436264105616842",
                  "5084963 1 18201999910738489723"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 18, 10, 1 },
                  { 272, 10, -2 },
                  { 191, 10, -2 },
                  { 57, 10, -2 },
                  { 61, 10, -2 },
                  { 7, 10, -2 },
                  { 0, 10, 0 },
                  { 23, 10, -2 },
                  { 0, 10, 0 },
                  { -63, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 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 { 396902, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 95, 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 {
          "14",
          "1 -0.57",
          "10 0.6",
          "11 0.15",
          "12 0.4",
          "13 0.4",
          "14 0.06",
          "2 -0.45",
          "3 -0.5",
          "4 -0.66",
          "5 -0.66",
          "6 0.03",
          "7 0.49",
          "8 -0.05",
          "9 0.77"
        }
      },
      {
        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 donor",
          "1 5 donor",
          "3 2 4 7 cation",
          "5 2 3 6 7 8 rings",
          "6 4 5 6 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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 13
    }
  }
}