PC-Compounds ::= {
  {
    id {
      id cid 54690201
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        14,
        14,
        14
      },
      aid2 {
        6,
        13,
        7,
        14,
        8,
        22,
        13,
        6,
        7,
        8,
        9,
        10,
        12,
        11,
        15,
        11,
        16,
        17,
        13,
        18,
        19,
        20,
        21
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
              { -18987, 10, -4 },
              { 24258, 10, -4 },
              { 1882, 10, -4 },
              { -38473, 10, -4 },
              { 2318, 10, -4 },
              { -4907, 10, -4 },
              { 16278, 10, -4 },
              { -5261, 10, -4 },
              { 1275, 10, -4 },
              { 22621, 10, -4 },
              { 15135, 10, -4 },
              { -18579, 10, -4 },
              { -26266, 10, -4 },
              { 28705, 10, -4 },
              { -461, 10, -3 },
              { 33459, 10, -4 },
              { 20114, 10, -4 },
              { -24288, 10, -4 },
              { 33047, 10, -4 },
              { 3643, 10, -3 },
              { 20448, 10, -4 },
              { -4398, 10, -4 }
            },
            y {
              { -1094, 10, -3 },
              { 10893, 10, -4 },
              { 25097, 10, -4 },
              { 1008, 10, -4 },
              { 869, 10, -4 },
              { -11022, 10, -4 },
              { -112, 10, -4 },
              { 13419, 10, -4 },
              { -23531, 10, -4 },
              { -12589, 10, -4 },
              { -24276, 10, -4 },
              { 13312, 10, -4 },
              { 865, 10, -4 },
              { 17005, 10, -4 },
              { -32597, 10, -4 },
              { -13242, 10, -4 },
              { -33917, 10, -4 },
              { 22539, 10, -4 },
              { 26732, 10, -4 },
              { 1082, 10, -3 },
              { 18533, 10, -4 },
              { 32525, 10, -4 }
            },
            z {
              { 106, 10, -3 },
              { -3168, 10, -4 },
              { -3295, 10, -4 },
              { 2071, 10, -4 },
              { -1281, 10, -4 },
              { 64, 10, -4 },
              { -1953, 10, -4 },
              { -1751, 10, -4 },
              { 602, 10, -4 },
              { -1419, 10, -4 },
              { -167, 10, -4 },
              { -627, 10, -4 },
              { 95, 10, -3 },
              { 8914, 10, -4 },
              { 164, 10, -3 },
              { -1987, 10, -4 },
              { 24, 10, -3 },
              { -896, 10, -4 },
              { 6444, 10, -4 },
              { 13589, 10, -4 },
              { 15939, 10, -4 },
              { -3393, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342819900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 55184, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25398, 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 {
                  "10967382 1 18410294730683414567",
                  "10980938 120 18410014338360215819",
                  "11206711 2 18047761390256857127",
                  "11471102 20 18409445861084630061",
                  "12382932 28 18337952414699874232",
                  "12423570 1 17196313132313756870",
                  "12524768 44 18409168775047602519",
                  "13140716 1 18409729556027131267",
                  "13380535 76 18338793524131745610",
                  "13897977 150 18411134757799104969",
                  "14251717 144 18410849980325035175",
                  "161256 15 18338238146052452574",
                  "16945 1 18194399978972247878",
                  "17990270 104 18122907521068461783",
                  "193761 8 18049724014296662252",
                  "20645477 70 18341608162746609119",
                  "21501502 16 18193844729937249853",
                  "2334 1 18410013255701461654",
                  "23463225 33 18335138661418012010",
                  "23552423 10 18189624830164071463",
                  "23559900 14 16756343039491396278",
                  "241688 4 18047476621029602673",
                  "2748010 2 18409169904518461039",
                  "5255222 1 17903640683290521796",
                  "528886 8 18410853308349579115",
                  "53812653 166 18270679886686856672",
                  "7364860 26 18271243816256863590"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26464, 10, -2 },
                  { 422, 10, -2 },
                  { 267, 10, -2 },
                  { 67, 10, -2 },
                  { 217, 10, -2 },
                  { 18, 10, -2 },
                  { 4, 10, -2 },
                  { -69, 10, -2 },
                  { 53, 10, -2 },
                  { -14, 10, -1 },
                  { 7, 10, -2 },
                  { -17, 10, -2 },
                  { -12, 10, -2 },
                  { 35, 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 { 575183, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 144, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.23",
          "10 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 0.71",
          "14 0.28",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.36",
          "22 0.45",
          "3 -0.53",
          "4 -0.57",
          "5 0.03",
          "6 0.08",
          "7 0.08",
          "8 0.05",
          "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 { 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 {
          "5",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "6 1 5 6 8 12 13 rings",
          "6 5 6 7 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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 3
    }
  }
}