PC-Compounds ::= {
  {
    id {
      id cid 541
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11
      },
      aid2 {
        4,
        4,
        11,
        5,
        7,
        8,
        9,
        10,
        11,
        9,
        12,
        10,
        13,
        14,
        15,
        16
      },
      order {
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 32112, 10, -4 },
              { 30311, 10, -4 },
              { -38866, 10, -4 },
              { 25149, 10, -4 },
              { 11, 10, -1 },
              { -16803, 10, -4 },
              { 5042, 10, -4 },
              { 3056, 10, -4 },
              { -886, 10, -3 },
              { -10846, 10, -4 },
              { -31296, 10, -4 },
              { 10914, 10, -4 },
              { 7351, 10, -4 },
              { -13357, 10, -4 },
              { -1684, 10, -3 },
              { -35417, 10, -4 }
            },
            y {
              { 9307, 10, -4 },
              { -12571, 10, -4 },
              { -6218, 10, -4 },
              { -1132, 10, -4 },
              { 34, 10, -4 },
              { 2328, 10, -4 },
              { 12646, 10, -4 },
              { -11431, 10, -4 },
              { 13793, 10, -4 },
              { -10285, 10, -4 },
              { 353, 10, -3 },
              { 21794, 10, -4 },
              { -21417, 10, -4 },
              { 23689, 10, -4 },
              { -19351, 10, -4 },
              { 13764, 10, -4 }
            },
            z {
              { -19, 10, -4 },
              { -2, 10, -4 },
              { -16, 10, -4 },
              { -5, 10, -4 },
              { 1, 10, -3 },
              { 7, 10, -4 },
              { 9, 10, -4 },
              { 9, 10, -4 },
              { 9, 10, -4 },
              { 7, 10, -4 },
              { -9, 10, -4 },
              { 7, 10, -4 },
              { 6, 10, -4 },
              { 6, 10, -4 },
              { 3, 10, -4 },
              { -14, 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 "0000021D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 302883, 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 { 25453, 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 {
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                  "11062470 55 17561084721821255129",
                  "12032990 46 18410017619615269523",
                  "12932764 1 16773785983314592016",
                  "14325111 11 18410573968114149665",
                  "14993402 34 18342738541797731213",
                  "16945 1 18410575097606100513",
                  "193761 8 17617941773768800325",
                  "21293036 1 18335419092796752149",
                  "23235685 24 18411132550112139753",
                  "23402539 116 18272358755000712391",
                  "23402655 69 18195509421693645085",
                  "23463225 33 18337390444120510254",
                  "23552423 10 18261115119415548894",
                  "2748010 2 18050288364366996661",
                  "369184 2 18412261718467969648",
                  "5084963 1 18342737373366283440",
                  "528886 8 18411695521392685163"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20379, 10, -2 },
                  { 518, 10, -2 },
                  { 14, 10, -1 },
                  { 58, 10, -2 },
                  { 58, 10, -2 },
                  { 8, 10, -2 },
                  { 0, 10, 0 },
                  { -6, 10, -1 },
                  { 0, 10, 0 },
                  { -28, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { 1, 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 { 428818, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1146, 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 {
          "16",
          "1 -0.52",
          "10 -0.15",
          "11 0.42",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.06",
          "2 -0.52",
          "3 -0.57",
          "4 0.91",
          "5 0.13",
          "6 0.09",
          "7 -0.15",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 2, 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 {
          "5",
          "1 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 1
    }
  }
}