PC-Compounds ::= {
  {
    id {
      id cid 5318088
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32
      },
      aid2 {
        9,
        15,
        20,
        48,
        22,
        53,
        23,
        54,
        33,
        55,
        34,
        56,
        8,
        9,
        11,
        35,
        13,
        15,
        16,
        36,
        12,
        14,
        17,
        37,
        14,
        18,
        13,
        38,
        39,
        19,
        20,
        21,
        25,
        26,
        27,
        28,
        23,
        40,
        22,
        41,
        24,
        22,
        42,
        24,
        43,
        29,
        44,
        30,
        45,
        31,
        46,
        32,
        47,
        33,
        49,
        33,
        50,
        34,
        51,
        34,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 16,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 12,
        top 17,
        bottom 14,
        below 37,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
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              { -27787, 10, -4 },
              { -3259, 10, -3 },
              { 10327, 10, -4 },
              { 62772, 10, -4 },
              { -62, 10, -3 },
              { 717, 10, -4 },
              { -9977, 10, -4 },
              { 12524, 10, -4 },
              { -23445, 10, -4 },
              { -2707, 10, -4 },
              { -31227, 10, -4 },
              { -23732, 10, -4 },
              { -13994, 10, -4 },
              { -4022, 10, -4 },
              { 25957, 10, -4 },
              { -17298, 10, -4 },
              { 5336, 10, -4 },
              { -31199, 10, -4 },
              { -16935, 10, -4 },
              { -11224, 10, -4 },
              { -25026, 10, -4 },
              { 2293, 10, -4 },
              { -8859, 10, -4 },
              { 36821, 10, -4 },
              { 27453, 10, -4 },
              { -11308, 10, -4 },
              { -1771, 10, -3 },
              { 49195, 10, -4 },
              { 39826, 10, -4 },
              { -5695, 10, -4 },
              { -12099, 10, -4 },
              { 50697, 10, -4 },
              { -609, 10, -3 },
              { 2719, 10, -4 },
              { 13193, 10, -4 },
              { -31426, 10, -4 },
              { -36197, 10, -4 },
              { -39287, 10, -4 },
              { 14242, 10, -4 },
              { -42021, 10, -4 },
              { -6273, 10, -4 },
              { -11242, 10, -4 },
              { 35813, 10, -4 },
              { 19182, 10, -4 },
              { -10976, 10, -4 },
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              { -12496, 10, -4 },
              { -41942, 10, -4 },
              { 17617, 10, -4 },
              { 69131, 10, -4 },
              { 309, 10, -3 }
            },
            y {
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              { 3612, 10, -3 },
              { -49326, 10, -4 },
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              { -602, 10, -4 },
              { 12213, 10, -4 },
              { -4064, 10, -4 },
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              { -12706, 10, -4 },
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              { -591, 10, -4 },
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              { -2707, 10, -3 },
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              { 1206, 10, -3 },
              { 13936, 10, -4 },
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              { -38866, 10, -4 },
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              { 3325, 10, -3 },
              { -6329, 10, -4 },
              { -9631, 10, -4 },
              { 23641, 10, -4 },
              { 527, 10, -4 },
              { -3353, 10, -4 },
              { -6654, 10, -4 },
              { 23687, 10, -4 },
              { 575, 10, -4 },
              { -3516, 10, -4 },
              { 12155, 10, -4 },
              { -1507, 10, -4 },
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              { 19427, 10, -4 },
              { 1612, 10, -4 },
              { -234, 10, -3 },
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              { -25018, 10, -4 },
              { -48459, 10, -4 },
              { 42599, 10, -4 },
              { -6183, 10, -4 },
              { -12234, 10, -4 },
              { 32734, 10, -4 },
              { -8639, 10, -4 },
              { 30297, 10, -4 },
              { -927, 10, -4 },
              { -6834, 10, -4 },
              { 32778, 10, -4 },
              { -8417, 10, -4 },
              { -4688, 10, -3 },
              { 24232, 10, -4 },
              { 1329, 10, -4 },
              { 21028, 10, -4 }
            },
            z {
              { -8744, 10, -4 },
              { -12513, 10, -4 },
              { -6241, 10, -4 },
              { -39989, 10, -4 },
              { 11739, 10, -4 },
              { 539, 10, -2 },
              { -5995, 10, -4 },
              { -6234, 10, -4 },
              { -11438, 10, -4 },
              { 1934, 10, -4 },
              { -132, 10, -2 },
              { -2598, 10, -4 },
              { -4474, 10, -4 },
              { -9259, 10, -4 },
              { -7613, 10, -4 },
              { -5241, 10, -4 },
              { 15937, 10, -4 },
              { -23555, 10, -4 },
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              { -7566, 10, -4 },
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              { 20832, 10, -4 },
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              { -769, 10, -3 },
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              { -24218, 10, -4 },
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              { 20589, 10, -4 },
              { -12176, 10, -4 },
              { -14155, 10, -4 },
              { 2514, 10, -3 },
              { 37336, 10, -4 },
              { 42592, 10, -4 },
              { -5179, 10, -4 },
              { -41336, 10, -4 },
              { 4637, 10, -4 },
              { 55672, 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 "005125C800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1194585, 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 { 61043, 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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                  "11582403 64 17027389280933057989",
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                  "133893 2 17536333753054745060",
                  "13994607 96 17489296478320893712",
                  "14279260 333 16843055092434555614",
                  "15219462 58 17058959696035743342",
                  "15297060 5 16045420012275919027",
                  "15324884 4 17757582675311325591",
                  "15444296 8 16242011733111458882",
                  "15513586 35 17531828943091473636",
                  "20600515 1 18130238158727999639",
                  "20764821 26 15976333530552762792",
                  "23419403 2 17486175055167221421",
                  "23559900 14 17614824641557944111",
                  "24941158 1 13726388309198894984",
                  "3380486 77 18191036796326148799",
                  "35225 105 18270379629966282450",
                  "3552219 110 18053677042730802330",
                  "376196 1 16958146385397150628",
                  "469060 322 18187935014047351690",
                  "57527306 92 17603576392802494701",
                  "57527573 199 13517181663687145200",
                  "9981440 41 17830442895942672460"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66449, 10, -2 },
                  { 657, 10, -2 },
                  { 489, 10, -2 },
                  { 449, 10, -2 },
                  { 1331, 10, -2 },
                  { 413, 10, -2 },
                  { -371, 10, -2 },
                  { 224, 10, -2 },
                  { -14, 10, -1 },
                  { -572, 10, -2 },
                  { 211, 10, -2 },
                  { -9, 10, -1 },
                  { -642, 10, -2 },
                  { -42, 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 { 1508335, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3442, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              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 {
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          "11 -0.14",
          "12 0.14",
          "13 -0.14",
          "14 -0.14",
          "15 0.08",
          "16 -0.14",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 0.08",
          "21 -0.15",
          "22 0.08",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.53",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 0.08",
          "4 -0.53",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.45",
          "49 0.15",
          "5 -0.53",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.45",
          "54 0.45",
          "55 0.45",
          "56 0.45",
          "6 -0.53",
          "7 0.29",
          "8 -0.14",
          "9 0.42"
        }
      },
      {
        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 { 28, 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 {
          "12",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "5 1 7 8 9 15 rings",
          "6 11 14 18 20 23 24 rings",
          "6 16 25 26 29 30 33 rings",
          "6 17 27 28 31 32 34 rings",
          "6 8 13 15 19 21 22 rings",
          "7 7 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 612
    }
  }
}