PC-Compounds ::= {
  {
    id {
      id cid 2554545
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19
      },
      aid2 {
        17,
        14,
        18,
        15,
        19,
        11,
        6,
        9,
        11,
        7,
        10,
        20,
        8,
        21,
        22,
        9,
        23,
        24,
        25,
        26,
        12,
        13,
        17,
        14,
        27,
        16,
        28,
        15,
        16,
        29,
        30,
        31,
        19,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 10,
        bottom 7,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 27903, 10, -4 },
              { -22574, 10, -4 },
              { -4017, 10, -3 },
              { 20946, 10, -4 },
              { 23843, 10, -4 },
              { 15138, 10, -4 },
              { 18484, 10, -4 },
              { 22752, 10, -4 },
              { 30126, 10, -4 },
              { 358, 10, -4 },
              { 26455, 10, -4 },
              { -4632, 10, -4 },
              { -8227, 10, -4 },
              { -18237, 10, -4 },
              { -26785, 10, -4 },
              { -2181, 10, -3 },
              { 36681, 10, -4 },
              { -36805, 10, -4 },
              { -43446, 10, -4 },
              { 18078, 10, -4 },
              { 10264, 10, -4 },
              { 27038, 10, -4 },
              { 29019, 10, -4 },
              { 13932, 10, -4 },
              { 40672, 10, -4 },
              { 2945, 10, -3 },
              { 1819, 10, -4 },
              { -444, 10, -3 },
              { -2841, 10, -3 },
              { 44554, 10, -4 },
              { 41377, 10, -4 },
              { -39608, 10, -4 },
              { -39717, 10, -4 },
              { -40314, 10, -4 },
              { -54332, 10, -4 }
            },
            y {
              { -30752, 10, -4 },
              { -13761, 10, -4 },
              { 1439, 10, -4 },
              { -7701, 10, -4 },
              { 2292, 10, -4 },
              { 13834, 10, -4 },
              { 23529, 10, -4 },
              { 14361, 10, -4 },
              { 3143, 10, -4 },
              { 10432, 10, -4 },
              { -7305, 10, -4 },
              { -246, 10, -4 },
              { 18029, 10, -4 },
              { -3294, 10, -4 },
              { 4143, 10, -4 },
              { 14904, 10, -4 },
              { -17719, 10, -4 },
              { -13787, 10, -4 },
              { -1154, 10, -3 },
              { 1812, 10, -3 },
              { 30191, 10, -4 },
              { 29764, 10, -4 },
              { 1943, 10, -3 },
              { 10437, 10, -4 },
              { 5727, 10, -4 },
              { -6345, 10, -4 },
              { -6227, 10, -4 },
              { 26404, 10, -4 },
              { 2082, 10, -3 },
              { -13947, 10, -4 },
              { -21632, 10, -4 },
              { -6036, 10, -4 },
              { -23508, 10, -4 },
              { -19047, 10, -4 },
              { -1207, 10, -3 }
            },
            z {
              { 1906, 10, -4 },
              { 11456, 10, -4 },
              { -5587, 10, -4 },
              { -20818, 10, -4 },
              { -142, 10, -4 },
              { -2654, 10, -4 },
              { 8757, 10, -4 },
              { 20172, 10, -4 },
              { 13024, 10, -4 },
              { -3227, 10, -4 },
              { -9804, 10, -4 },
              { 4236, 10, -4 },
              { -11179, 10, -4 },
              { 3747, 10, -4 },
              { -4427, 10, -4 },
              { -11781, 10, -4 },
              { -6022, 10, -4 },
              { 12895, 10, -4 },
              { -55, 10, -3 },
              { -12323, 10, -4 },
              { 11554, 10, -4 },
              { 5855, 10, -4 },
              { 27564, 10, -4 },
              { 2536, 10, -3 },
              { 11569, 10, -4 },
              { 18398, 10, -4 },
              { 10609, 10, -4 },
              { -1698, 10, -3 },
              { -18066, 10, -4 },
              { 521, 10, -4 },
              { -15096, 10, -4 },
              { 20135, 10, -4 },
              { 16995, 10, -4 },
              { -791, 10, -3 },
              { 451, 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 "0026FAB100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 541593, 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 { 3049, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 18129944618935226329",
                  "10465860 71 17385732408479365749",
                  "11471102 22 17988630896561694400",
                  "11543360 7 12829486004434947569",
                  "11582403 64 16248194110980918868",
                  "11640471 11 15482382174695589200",
                  "12202030 40 18410013200046325836",
                  "12363563 72 17986112911875978182",
                  "12506688 2 18340210665945152650",
                  "12707595 3 18201726106937594182",
                  "13296908 3 18409731785378401445",
                  "13533116 47 18201726197559279267",
                  "13544592 145 18335979775382007037",
                  "13965767 371 14044643044764348451",
                  "14022347 108 17385726902648121489",
                  "14251764 30 16342323267570138694",
                  "14252887 29 18262806301295355369",
                  "14289901 80 17917428804306306937",
                  "14787075 74 14396957606001261908",
                  "14866123 147 17260750646798385819",
                  "15342816 4 17023741376577851827",
                  "15635459 17 18408882966391017547",
                  "16752209 62 17458333118612538997",
                  "16945 1 18058167404609979301",
                  "1813 80 16342602573609671132",
                  "19049666 15 18339632331007459512",
                  "19862831 5 15502377824406808266",
                  "20600515 1 17895735345074647253",
                  "20645476 183 15574719118510003099",
                  "20645477 70 18131345315186488141",
                  "23557571 272 18040707074014175508",
                  "23559900 14 18259703393497977684",
                  "2748010 2 18260540164970558637",
                  "31174 14 18202562895246893048",
                  "3286 77 18202285788125270055",
                  "3797600 57 15767515312401245319",
                  "474 4 16341996913879011904",
                  "5262128 65 17096392599320260126",
                  "6049 1 18410573981030972905",
                  "7097593 13 15266791996204989567",
                  "7615 1 15554436410148193193",
                  "77492 1 15554160454109492869",
                  "81228 2 18113898239219013869",
                  "9709674 26 18334850645485632411"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37029, 10, -2 },
                  { 727, 10, -2 },
                  { 257, 10, -2 },
                  { 155, 10, -2 },
                  { 437, 10, -2 },
                  { 83, 10, -2 },
                  { 13, 10, -2 },
                  { 396, 10, -2 },
                  { 45, 10, -2 },
                  { -187, 10, -2 },
                  { 24, 10, -2 },
                  { -64, 10, -2 },
                  { -25, 10, -2 },
                  { 188, 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 { 784381, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 208, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              28,
              34,
              10,
              19,
              43,
              35,
              15,
              32,
              42,
              44,
              33,
              25,
              11,
              40,
              38,
              39,
              17,
              5,
              22,
              13,
              24,
              27,
              8,
              6,
              30,
              41,
              18,
              36,
              29,
              26,
              16,
              12,
              7,
              14,
              31,
              9,
              3,
              21,
              23,
              37,
              4,
              20,
              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 {
          "20",
          "1 -0.29",
          "10 -0.14",
          "11 0.57",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 0.08",
          "16 -0.15",
          "17 0.35",
          "18 0.28",
          "19 0.28",
          "2 -0.36",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "4 -0.57",
          "5 -0.66",
          "6 0.44",
          "9 0.3"
        }
      },
      {
        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 { 48, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "5 5 6 7 8 9 rings",
          "6 10 12 13 14 15 16 rings",
          "6 2 3 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}