PC-Compounds ::= {
  {
    id {
      id cid 68480607
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        21,
        26,
        11,
        35,
        15,
        20,
        14,
        10,
        12,
        14,
        12,
        19,
        18,
        19,
        19,
        23,
        36,
        11,
        27,
        28,
        17,
        29,
        13,
        16,
        18,
        15,
        16,
        30,
        31,
        32,
        33,
        34,
        21,
        22,
        24,
        25,
        37,
        38,
        39,
        40,
        26,
        41,
        26,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 17,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    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,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 41276, 10, -4 },
              { 59664, 10, -4 },
              { -42295, 10, -4 },
              { 20551, 10, -4 },
              { 907, 10, -4 },
              { -15597, 10, -4 },
              { -3199, 10, -3 },
              { -2584, 10, -3 },
              { -47878, 10, -4 },
              { -26154, 10, -4 },
              { -29297, 10, -4 },
              { -19205, 10, -4 },
              { -935, 10, -3 },
              { -2606, 10, -4 },
              { 7608, 10, -4 },
              { 4297, 10, -4 },
              { -19221, 10, -4 },
              { -13258, 10, -4 },
              { -34573, 10, -4 },
              { 30274, 10, -4 },
              { 40725, 10, -4 },
              { 29753, 10, -4 },
              { -58251, 10, -4 },
              { 50652, 10, -4 },
              { 39678, 10, -4 },
              { 50128, 10, -4 },
              { -35079, 10, -4 },
              { -23247, 10, -4 },
              { -29506, 10, -4 },
              { 11579, 10, -4 },
              { -19171, 10, -4 },
              { -21913, 10, -4 },
              { -9098, 10, -4 },
              { -6219, 10, -4 },
              { -44184, 10, -4 },
              { -49909, 10, -4 },
              { 21736, 10, -4 },
              { -59828, 10, -4 },
              { -67667, 10, -4 },
              { -55953, 10, -4 },
              { 58786, 10, -4 },
              { 39287, 10, -4 }
            },
            y {
              { -12741, 10, -4 },
              { -3489, 10, -4 },
              { 29803, 10, -4 },
              { 4721, 10, -4 },
              { 2387, 10, -3 },
              { 915, 10, -3 },
              { -6848, 10, -4 },
              { -29771, 10, -4 },
              { -22493, 10, -4 },
              { 1923, 10, -3 },
              { 23936, 10, -4 },
              { -4098, 10, -4 },
              { -13866, 10, -4 },
              { 12587, 10, -4 },
              { 1677, 10, -4 },
              { -10748, 10, -4 },
              { 34339, 10, -4 },
              { -2658, 10, -3 },
              { -19572, 10, -4 },
              { 2676, 10, -4 },
              { -6189, 10, -4 },
              { 9459, 10, -4 },
              { -12659, 10, -4 },
              { -8273, 10, -4 },
              { 7373, 10, -4 },
              { -1493, 10, -4 },
              { 15061, 10, -4 },
              { 27745, 10, -4 },
              { 15627, 10, -4 },
              { -18791, 10, -4 },
              { 43071, 10, -4 },
              { 38018, 10, -4 },
              { 3023, 10, -3 },
              { -34841, 10, -4 },
              { 32674, 10, -4 },
              { -3204, 10, -3 },
              { 16475, 10, -4 },
              { -8511, 10, -4 },
              { -17205, 10, -4 },
              { -4491, 10, -4 },
              { -15176, 10, -4 },
              { 12667, 10, -4 }
            },
            z {
              { -19443, 10, -4 },
              { 23181, 10, -4 },
              { 696, 10, -3 },
              { -14534, 10, -4 },
              { -14579, 10, -4 },
              { -731, 10, -3 },
              { 196, 10, -4 },
              { 4201, 10, -4 },
              { 7496, 10, -4 },
              { -7261, 10, -4 },
              { 6899, 10, -4 },
              { -3363, 10, -4 },
              { -3303, 10, -4 },
              { -11104, 10, -4 },
              { -10854, 10, -4 },
              { -7149, 10, -4 },
              { 11596, 10, -4 },
              { 585, 10, -4 },
              { 3782, 10, -4 },
              { -5165, 10, -4 },
              { -7768, 10, -4 },
              { 7014, 10, -4 },
              { 7537, 10, -4 },
              { 1808, 10, -4 },
              { 1659, 10, -3 },
              { 13987, 10, -4 },
              { -12108, 10, -4 },
              { -13537, 10, -4 },
              { 14022, 10, -4 },
              { -7021, 10, -4 },
              { 4979, 10, -4 },
              { 21559, 10, -4 },
              { 12108, 10, -4 },
              { 932, 10, -4 },
              { 16058, 10, -4 },
              { 10209, 10, -4 },
              { 9165, 10, -4 },
              { -2473, 10, -4 },
              { 10772, 10, -4 },
              { 14457, 10, -4 },
              { -217, 10, -4 },
              { 26065, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0414EE5F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 75292, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45706, 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 {
                  "10319926 262 18341889642071281154",
                  "11646440 116 18340783636684991075",
                  "12236239 1 17095237025679625886",
                  "12403259 415 17846503616981875926",
                  "12422481 6 18195838256968189027",
                  "12596602 18 18040990769863323456",
                  "12633257 1 17844804978828055434",
                  "12788726 201 18191604118481611745",
                  "12892183 10 18342449332001788034",
                  "13004483 165 18264208178805294989",
                  "13140716 1 18049447234067554111",
                  "13383661 66 14708077477807644105",
                  "13583140 156 17561081367731313694",
                  "14081887 123 18341615901697245507",
                  "14178342 30 18337397041301046965",
                  "14420673 8 18048308952197752538",
                  "14705955 166 18130784559776947336",
                  "15042514 8 18260266308980799805",
                  "15131766 46 15482095206618919738",
                  "15295992 7 17703217430598354384",
                  "17349148 13 18260832639411418095",
                  "1813 80 16950000323006483406",
                  "20642791 105 18334011684297674773",
                  "21033648 29 17775276154407528762",
                  "21713013 43 11891338604325069752",
                  "22182313 1 18341343184438920735",
                  "23557571 272 18342753900368848742",
                  "23559900 14 18268443484673624518",
                  "23845131 108 17764600820031400529",
                  "244849 19 17416984836750746964",
                  "25147074 1 17968395523118636532",
                  "312423 11 17895202138074854668",
                  "3886686 26 17830442886978653250",
                  "392239 28 18202008711865484297",
                  "4340502 62 18197787596569217545",
                  "5104073 3 18337659863878356808",
                  "58807428 26 18189617129166435898",
                  "6004065 56 18057318608289519679",
                  "602551 16 18335135380722348418",
                  "90316 7 17895468142416315852"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48299, 10, -2 },
                  { 1146, 10, -2 },
                  { 333, 10, -2 },
                  { 154, 10, -2 },
                  { 652, 10, -2 },
                  { 142, 10, -2 },
                  { 15, 10, -2 },
                  { -347, 10, -2 },
                  { 578, 10, -2 },
                  { -554, 10, -2 },
                  { 71, 10, -2 },
                  { 194, 10, -2 },
                  { 33, 10, -2 },
                  { 62, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1045458, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2642, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              42,
              31,
              39,
              45,
              36,
              53,
              54,
              60,
              47,
              50,
              5,
              63,
              13,
              48,
              21,
              11,
              57,
              58,
              7,
              59,
              25,
              40,
              19,
              52,
              55,
              15,
              33,
              38,
              51,
              62,
              44,
              24,
              46,
              14,
              43,
              27,
              29,
              23,
              41,
              8,
              18,
              35,
              37,
              56,
              16,
              6,
              49,
              9,
              34,
              30,
              22,
              61,
              28,
              4,
              20,
              32,
              12,
              17,
              3,
              2,
              10,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.19",
          "10 0.3",
          "11 0.28",
          "12 0.43",
          "13 0.03",
          "14 0.62",
          "15 0.09",
          "16 -0.18",
          "18 0.16",
          "19 0.72",
          "2 -0.19",
          "20 0.08",
          "21 0.19",
          "22 -0.15",
          "23 0.37",
          "24 -0.15",
          "25 -0.15",
          "26 0.19",
          "3 -0.68",
          "30 0.15",
          "34 0.15",
          "35 0.4",
          "36 0.4",
          "37 0.15",
          "4 -0.16",
          "41 0.15",
          "42 0.15",
          "5 -0.57",
          "6 -0.48",
          "7 -0.62",
          "8 -0.62",
          "9 -0.87"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 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 {
          "9",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 9 donor",
          "4 7 8 9 19 cation",
          "6 20 21 22 24 25 26 rings",
          "6 6 12 13 14 15 16 rings",
          "6 7 8 12 13 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}