PC-Compounds ::= {
  {
    id {
      id cid 60193224
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        30,
        30,
        30,
        12,
        23,
        17,
        22,
        19,
        28,
        13,
        16,
        41,
        14,
        19,
        20,
        26,
        28,
        56,
        12,
        13,
        15,
        31,
        14,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        17,
        18,
        40,
        42,
        43,
        44,
        45,
        46,
        21,
        47,
        48,
        49,
        22,
        24,
        25,
        50,
        51,
        52,
        26,
        53,
        27,
        54,
        27,
        55,
        29,
        30,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 15,
        bottom 13,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 4,
        top 14,
        bottom 11,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 8,
        top 17,
        bottom 18,
        below 40,
        parity clockwise,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 79125, 10, -4 },
              { 61726, 10, -4 },
              { 64564, 10, -4 },
              { -42302, 10, -4 },
              { -18006, 10, -4 },
              { -10954, 10, -4 },
              { 38362, 10, -4 },
              { -37151, 10, -4 },
              { -13472, 10, -4 },
              { 36254, 10, -4 },
              { -45542, 10, -4 },
              { -36739, 10, -4 },
              { -49072, 10, -4 },
              { -22336, 10, -4 },
              { -58597, 10, -4 },
              { -38895, 10, -4 },
              { -24842, 10, -4 },
              { -47197, 10, -4 },
              { -8419, 10, -4 },
              { -9623, 10, -4 },
              { 475, 10, -4 },
              { -4686, 10, -4 },
              { -38003, 10, -4 },
              { 141, 10, -2 },
              { 3918, 10, -4 },
              { 22605, 10, -4 },
              { 17533, 10, -4 },
              { 43168, 10, -4 },
              { 58034, 10, -4 },
              { 65973, 10, -4 },
              { -39977, 10, -4 },
              { -3645, 10, -3 },
              { -56202, 10, -4 },
              { -53976, 10, -4 },
              { -17411, 10, -4 },
              { -22494, 10, -4 },
              { -64302, 10, -4 },
              { -56544, 10, -4 },
              { -64952, 10, -4 },
              { -43705, 10, -4 },
              { -29545, 10, -4 },
              { -19482, 10, -4 },
              { -25606, 10, -4 },
              { -42749, 10, -4 },
              { -47889, 10, -4 },
              { -57411, 10, -4 },
              { -2524, 10, -4 },
              { -4968, 10, -4 },
              { -18455, 10, -4 },
              { -43236, 10, -4 },
              { -40734, 10, -4 },
              { -27305, 10, -4 },
              { 17369, 10, -4 },
              { 193, 10, -4 },
              { 24123, 10, -4 },
              { 41801, 10, -4 },
              { 59258, 10, -4 },
              { 61876, 10, -4 }
            },
            y {
              { -7086, 10, -4 },
              { -16828, 10, -4 },
              { -17186, 10, -4 },
              { -31701, 10, -4 },
              { 20755, 10, -4 },
              { -9047, 10, -4 },
              { -1035, 10, -3 },
              { 9923, 10, -4 },
              { -11275, 10, -4 },
              { 13076, 10, -4 },
              { -13379, 10, -4 },
              { -19463, 10, -4 },
              { 1499, 10, -4 },
              { -22872, 10, -4 },
              { -21094, 10, -4 },
              { 23201, 10, -4 },
              { 2912, 10, -3 },
              { 32362, 10, -4 },
              { -5423, 10, -4 },
              { -7347, 10, -4 },
              { 622, 10, -3 },
              { 192, 10, -2 },
              { -34246, 10, -4 },
              { 4078, 10, -4 },
              { 30132, 10, -4 },
              { 15053, 10, -4 },
              { 2803, 10, -3 },
              { 921, 10, -4 },
              { 3269, 10, -4 },
              { -9544, 10, -4 },
              { -13782, 10, -4 },
              { -12269, 10, -4 },
              { 4995, 10, -4 },
              { 2218, 10, -4 },
              { -29691, 10, -4 },
              { -28311, 10, -4 },
              { -1663, 10, -3 },
              { -31493, 10, -4 },
              { -2104, 10, -3 },
              { 22158, 10, -4 },
              { 5197, 10, -4 },
              { 29794, 10, -4 },
              { 39177, 10, -4 },
              { 33344, 10, -4 },
              { 4239, 10, -3 },
              { 28608, 10, -4 },
              { -14757, 10, -4 },
              { 2512, 10, -4 },
              { -7199, 10, -4 },
              { -43192, 10, -4 },
              { -2602, 10, -3 },
              { -36289, 10, -4 },
              { -6206, 10, -4 },
              { 40288, 10, -4 },
              { 36636, 10, -4 },
              { 21579, 10, -4 },
              { 9133, 10, -4 },
              { 9233, 10, -4 }
            },
            z {
              { -5747, 10, -4 },
              { -14534, 10, -4 },
              { 707, 10, -3 },
              { 6334, 10, -4 },
              { 9968, 10, -4 },
              { 19064, 10, -4 },
              { -101, 10, -4 },
              { -7762, 10, -4 },
              { -412, 10, -3 },
              { 641, 10, -4 },
              { -9965, 10, -4 },
              { 1428, 10, -4 },
              { -7241, 10, -4 },
              { -292, 10, -3 },
              { -12363, 10, -4 },
              { -1718, 10, -4 },
              { 494, 10, -4 },
              { -10659, 10, -4 },
              { 7587, 10, -4 },
              { -1768, 10, -3 },
              { 6217, 10, -4 },
              { 7235, 10, -4 },
              { 19572, 10, -4 },
              { 404, 10, -3 },
              { 6087, 10, -4 },
              { 2778, 10, -4 },
              { 3794, 10, -4 },
              { -644, 10, -4 },
              { -289, 10, -3 },
              { -3966, 10, -4 },
              { -19412, 10, -4 },
              { 9712, 10, -4 },
              { -14792, 10, -4 },
              { 2549, 10, -4 },
              { 4066, 10, -4 },
              { -12454, 10, -4 },
              { -20581, 10, -4 },
              { -15114, 10, -4 },
              { -3443, 10, -4 },
              { 8091, 10, -4 },
              { -2936, 10, -4 },
              { -9081, 10, -4 },
              { 479, 10, -3 },
              { -20625, 10, -4 },
              { -6305, 10, -4 },
              { -11858, 10, -4 },
              { -2147, 10, -3 },
              { -18018, 10, -4 },
              { -24109, 10, -4 },
              { 23087, 10, -4 },
              { 26266, 10, -4 },
              { 20308, 10, -4 },
              { 3437, 10, -4 },
              { 7073, 10, -4 },
              { 2914, 10, -4 },
              { -93, 10, -4 },
              { -12065, 10, -4 },
              { 5463, 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 "039679C800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 936501, 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 { 40597, 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 {
                  "10577160 183 17604977136440685128",
                  "10693767 8 17626644340290761455",
                  "1100329 8 17976526223049406795",
                  "12422481 6 17345496862608272439",
                  "12645989 146 18200026399706338247",
                  "12760667 363 18272372004975138511",
                  "12954195 1 18410568483963210669",
                  "13540713 4 18270387412494684240",
                  "13782708 43 17275106098940332118",
                  "14790565 3 17549548405500497401",
                  "14866123 147 18341618088347529857",
                  "14931854 50 18188471554879651895",
                  "15082195 135 18116438231591819628",
                  "15183329 4 17749101189160539662",
                  "15351339 4 18261382313405091706",
                  "17492 89 18265895954501767640",
                  "17627616 140 18117554020665294067",
                  "19958102 18 18261382352074971670",
                  "20775438 99 16403324477732891295",
                  "21236236 1 18413670197274337957",
                  "21279426 13 18411128143460188349",
                  "21307412 95 18056491551858518684",
                  "21682296 61 18201159944248564495",
                  "21703447 108 18267295603536072336",
                  "21756936 100 11458426868871012776",
                  "221357 26 18339913939839936149",
                  "22393880 68 18335124381032210525",
                  "23379529 103 18194402423225312331",
                  "23559900 14 18272078405891788448",
                  "23576562 1 18186522115625373029",
                  "3004659 81 18333728044625350110",
                  "335352 9 18341327817351922733",
                  "4058900 60 17903632983100585981",
                  "437815 12 18341893021629937222",
                  "44062 13 18410293618302689652",
                  "513202 73 18262249922947969315",
                  "5283173 99 18409726244813021972",
                  "559249 180 18340201895621531532",
                  "59755656 520 18261668156742992909"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55714, 10, -2 },
                  { 1547, 10, -2 },
                  { 409, 10, -2 },
                  { 131, 10, -2 },
                  { 2711, 10, -2 },
                  { 1, 10, 0 },
                  { 13, 10, -2 },
                  { -972, 10, -2 },
                  { -52, 10, -1 },
                  { -536, 10, -2 },
                  { 77, 10, -2 },
                  { -101, 10, -2 },
                  { -71, 10, -2 },
                  { 167, 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 { 1146813, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 321, 10, 0 }
              }
            }
          }
        },
        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,
              32,
              67,
              55,
              36,
              48,
              54,
              52,
              75,
              33,
              66,
              2,
              17,
              61,
              77,
              80,
              23,
              9,
              84,
              76,
              29,
              51,
              68,
              5,
              16,
              35,
              72,
              71,
              15,
              3,
              20,
              19,
              40,
              74,
              31,
              24,
              34,
              78,
              10,
              57,
              4,
              50,
              60,
              41,
              11,
              28,
              7,
              69,
              47,
              18,
              27,
              73,
              37,
              45,
              22,
              30,
              79,
              59,
              25,
              26,
              53,
              8,
              39,
              58,
              70,
              62,
              38,
              46,
              21,
              63,
              43,
              49,
              83,
              44,
              81,
              82,
              65,
              64,
              6,
              12,
              56,
              42,
              13,
              14
            }
          }
        }
      }
    },
    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 -0.34",
          "10 -0.55",
          "12 0.28",
          "13 0.27",
          "14 0.3",
          "16 0.27",
          "17 0.28",
          "19 0.54",
          "2 -0.34",
          "20 0.3",
          "21 0.09",
          "22 0.08",
          "23 0.28",
          "24 -0.15",
          "25 -0.15",
          "26 0.12",
          "27 -0.15",
          "28 0.57",
          "29 0.06",
          "3 -0.34",
          "30 1.02",
          "4 -0.56",
          "41 0.36",
          "5 -0.36",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "6 -0.57",
          "7 -0.57",
          "8 -0.9",
          "9 -0.66"
        }
      },
      {
        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 { 68, 10, -1 }
      },
      {
        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 {
          "8",
          "1 10 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "6 21 22 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}