PC-Compounds ::= {
  {
    id {
      id cid 10067667
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        19,
        19,
        19,
        11,
        24,
        15,
        25,
        18,
        26,
        9,
        12,
        31,
        9,
        10,
        27,
        28,
        29,
        30,
        11,
        13,
        16,
        17,
        32,
        33,
        15,
        34,
        15,
        16,
        19,
        35,
        18,
        20,
        21,
        22,
        36,
        23,
        37,
        23,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 61723, 10, -4 },
              { 58093, 10, -4 },
              { 63779, 10, -4 },
              { 16305, 10, -4 },
              { 40168, 10, -4 },
              { -47304, 10, -4 },
              { -2274, 10, -3 },
              { 465, 10, -4 },
              { -878, 10, -3 },
              { 14972, 10, -4 },
              { 22128, 10, -4 },
              { -31528, 10, -4 },
              { 20943, 10, -4 },
              { 41654, 10, -4 },
              { 34356, 10, -4 },
              { 35539, 10, -4 },
              { -45969, 10, -4 },
              { -53229, 10, -4 },
              { 56016, 10, -4 },
              { -52196, 10, -4 },
              { -66716, 10, -4 },
              { -65682, 10, -4 },
              { -7294, 10, -3 },
              { 16949, 10, -4 },
              { 39464, 10, -4 },
              { -55471, 10, -4 },
              { -1834, 10, -4 },
              { -1502, 10, -4 },
              { -6469, 10, -4 },
              { -6876, 10, -4 },
              { -24811, 10, -4 },
              { -2922, 10, -3 },
              { -29623, 10, -4 },
              { 15286, 10, -4 },
              { 41102, 10, -4 },
              { -46663, 10, -4 },
              { -72985, 10, -4 },
              { -70528, 10, -4 },
              { -83441, 10, -4 },
              { 9501, 10, -4 },
              { 26866, 10, -4 },
              { 14855, 10, -4 },
              { 3033, 10, -3 },
              { 4809, 10, -3 },
              { 39545, 10, -4 },
              { -49147, 10, -4 },
              { -63634, 10, -4 },
              { -59046, 10, -4 }
            },
            y {
              { 10371, 10, -4 },
              { -10411, 10, -4 },
              { -4998, 10, -4 },
              { 26809, 10, -4 },
              { -22522, 10, -4 },
              { -20604, 10, -4 },
              { 385, 10, -3 },
              { 5403, 10, -4 },
              { 2473, 10, -4 },
              { 3791, 10, -4 },
              { 14593, 10, -4 },
              { 1041, 10, -4 },
              { -8636, 10, -4 },
              { 495, 10, -4 },
              { -10293, 10, -4 },
              { 12937, 10, -4 },
              { 2452, 10, -4 },
              { -844, 10, -3 },
              { -1096, 10, -4 },
              { 14834, 10, -4 },
              { -6948, 10, -4 },
              { 16324, 10, -4 },
              { 5434, 10, -4 },
              { 35784, 10, -4 },
              { -31463, 10, -4 },
              { -31179, 10, -4 },
              { -1411, 10, -4 },
              { 15429, 10, -4 },
              { 9405, 10, -4 },
              { -7684, 10, -4 },
              { -2635, 10, -4 },
              { 791, 10, -3 },
              { -9025, 10, -4 },
              { -17073, 10, -4 },
              { 21425, 10, -4 },
              { 23414, 10, -4 },
              { -14942, 10, -4 },
              { 25965, 10, -4 },
              { 6608, 10, -4 },
              { 43643, 10, -4 },
              { 40393, 10, -4 },
              { 30738, 10, -4 },
              { -37436, 10, -4 },
              { -38167, 10, -4 },
              { -262, 10, -2 },
              { -40096, 10, -4 },
              { -33575, 10, -4 },
              { -29089, 10, -4 }
            },
            z {
              { 9059, 10, -4 },
              { 14093, 10, -4 },
              { -6186, 10, -4 },
              { 249, 10, -4 },
              { -5958, 10, -4 },
              { -698, 10, -4 },
              { -2106, 10, -4 },
              { -1009, 10, -3 },
              { 1732, 10, -4 },
              { -6303, 10, -4 },
              { -1343, 10, -4 },
              { 9252, 10, -4 },
              { -7882, 10, -4 },
              { 57, 10, -3 },
              { -4426, 10, -4 },
              { 2112, 10, -4 },
              { 5734, 10, -4 },
              { 911, 10, -4 },
              { 4331, 10, -4 },
              { 7316, 10, -4 },
              { -2328, 10, -4 },
              { 4075, 10, -4 },
              { -747, 10, -4 },
              { -10814, 10, -4 },
              { 5128, 10, -4 },
              { -5681, 10, -4 },
              { -184, 10, -2 },
              { -14041, 10, -4 },
              { 9919, 10, -4 },
              { 5433, 10, -4 },
              { -9703, 10, -4 },
              { 17506, 10, -4 },
              { 13196, 10, -4 },
              { -1175, 10, -3 },
              { 6008, 10, -4 },
              { 11043, 10, -4 },
              { -6122, 10, -4 },
              { 53, 10, -2 },
              { -3268, 10, -4 },
              { -9296, 10, -4 },
              { -11225, 10, -4 },
              { -20301, 10, -4 },
              { 4351, 10, -4 },
              { 4701, 10, -4 },
              { 14728, 10, -4 },
              { -6327, 10, -4 },
              { 1218, 10, -4 },
              { -15822, 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 "00999ED30000000C"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 870857, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35522, 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 {
                  "10 15 17704064114702129872",
                  "10595046 47 18268715073099972781",
                  "11315181 36 17131834275164318593",
                  "11405975 8 18411145753495839457",
                  "11719270 70 17988925556797951406",
                  "12107183 9 18195817263110302913",
                  "12166972 35 18343586260910614665",
                  "12236239 1 17775566433587316980",
                  "12516196 113 18409730638268978316",
                  "12596602 18 17917994983901003386",
                  "13167823 11 18412265073454846743",
                  "13533116 47 18338800000921537162",
                  "13911852 28 18263643953030724538",
                  "15183329 4 18335140878069445385",
                  "15250474 111 18270397325669405143",
                  "15361156 5 18041008375007934221",
                  "17844677 252 18339089276181199769",
                  "17857418 61 18410292514950035031",
                  "20028762 73 18342738554673019182",
                  "20511986 3 18272078397164261563",
                  "22224240 67 18411132572430897954",
                  "23522609 53 18043559194260583196",
                  "23559900 14 18342734135757540553",
                  "249057 3 18410857660143395669",
                  "29717793 49 14057003797855237986",
                  "3004659 81 18411702092935468601",
                  "4015057 19 18262801908129536441",
                  "4073 2 18261679280491933699",
                  "4214541 1 18412830196819871365",
                  "5104073 3 18270972361834377145",
                  "67856867 119 18341614884117589593"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49066, 10, -2 },
                  { 2016, 10, -2 },
                  { 304, 10, -2 },
                  { 95, 10, -2 },
                  { 1549, 10, -2 },
                  { 38, 10, -2 },
                  { 3, 10, -2 },
                  { 466, 10, -2 },
                  { 299, 10, -2 },
                  { -67, 10, -2 },
                  { -54, 10, -2 },
                  { -44, 10, -2 },
                  { -6, 10, -2 },
                  { -121, 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 { 1032113, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2799, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              12,
              46,
              47,
              27,
              53,
              40,
              69,
              37,
              35,
              56,
              13,
              38,
              14,
              31,
              29,
              18,
              57,
              41,
              63,
              9,
              49,
              8,
              19,
              45,
              50,
              1,
              59,
              39,
              68,
              30,
              7,
              28,
              67,
              44,
              51,
              20,
              58,
              43,
              66,
              15,
              22,
              52,
              24,
              55,
              11,
              65,
              17,
              23,
              32,
              21,
              3,
              54,
              6,
              42,
              2,
              16,
              5,
              61,
              48,
              64,
              26,
              62,
              60,
              25,
              10,
              36,
              4,
              34,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.34",
          "10 -0.14",
          "11 0.08",
          "12 0.41",
          "13 -0.15",
          "14 -0.14",
          "15 0.08",
          "16 -0.15",
          "17 -0.14",
          "18 0.08",
          "19 1.16",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "25 0.28",
          "26 0.28",
          "3 -0.34",
          "31 0.36",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "5 -0.36",
          "6 -0.36",
          "7 -0.9",
          "8 0.14",
          "9 0.27"
        }
      },
      {
        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 { 9, 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 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "6 10 11 13 14 15 16 rings",
          "6 17 18 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}