PC-Compounds ::= {
  {
    id {
      id cid 1917
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        15,
        16,
        12,
        13,
        28,
        12,
        14,
        14,
        16,
        17,
        15,
        16,
        18,
        8,
        9,
        12,
        19,
        10,
        20,
        21,
        11,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        14,
        15,
        29,
        30,
        31,
        32,
        33,
        34
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        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,
        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
        },
        conformers {
          {
            x {
              { 22672, 10, -4 },
              { 38147, 10, -4 },
              { -4715, 10, -4 },
              { -8472, 10, -4 },
              { 15161, 10, -4 },
              { 30699, 10, -4 },
              { -28889, 10, -4 },
              { -36338, 10, -4 },
              { -36184, 10, -4 },
              { -46531, 10, -4 },
              { -49774, 10, -4 },
              { -14048, 10, -4 },
              { 7562, 10, -4 },
              { 4977, 10, -4 },
              { 20632, 10, -4 },
              { 28665, 10, -4 },
              { 11902, 10, -4 },
              { 44534, 10, -4 },
              { -30145, 10, -4 },
              { -41608, 10, -4 },
              { -29768, 10, -4 },
              { -30895, 10, -4 },
              { -37105, 10, -4 },
              { -55389, 10, -4 },
              { -42002, 10, -4 },
              { -54509, 10, -4 },
              { -56494, 10, -4 },
              { -6566, 10, -4 },
              { 20913, 10, -4 },
              { 6015, 10, -4 },
              { 6062, 10, -4 },
              { 45354, 10, -4 },
              { 49531, 10, -4 },
              { 49583, 10, -4 }
            },
            y {
              { -26427, 10, -4 },
              { 17898, 10, -4 },
              { -14568, 10, -4 },
              { 7405, 10, -4 },
              { 14271, 10, -4 },
              { -4306, 10, -4 },
              { -7587, 10, -4 },
              { -1887, 10, -4 },
              { -2043, 10, -4 },
              { 7965, 10, -4 },
              { 2379, 10, -4 },
              { -4526, 10, -4 },
              { -8594, 10, -4 },
              { 484, 10, -3 },
              { -14323, 10, -4 },
              { 9966, 10, -4 },
              { 28478, 10, -4 },
              { -894, 10, -3 },
              { -18504, 10, -4 },
              { -10024, 10, -4 },
              { 2889, 10, -4 },
              { 6575, 10, -4 },
              { -9553, 10, -4 },
              { 8839, 10, -4 },
              { 17907, 10, -4 },
              { 9787, 10, -4 },
              { -6239, 10, -4 },
              { -24513, 10, -4 },
              { 34662, 10, -4 },
              { 30656, 10, -4 },
              { 30906, 10, -4 },
              { -19831, 10, -4 },
              { -5054, 10, -4 },
              { -4826, 10, -4 }
            },
            z {
              { -309, 10, -4 },
              { 303, 10, -4 },
              { -223, 10, -4 },
              { 59, 10, -4 },
              { 208, 10, -4 },
              { -3, 10, -4 },
              { -179, 10, -4 },
              { -12404, 10, -4 },
              { 12174, 10, -4 },
              { -6792, 10, -4 },
              { 6952, 10, -4 },
              { -109, 10, -4 },
              { -121, 10, -4 },
              { 54, 10, -4 },
              { -162, 10, -4 },
              { 178, 10, -4 },
              { 397, 10, -4 },
              { -23, 10, -4 },
              { -312, 10, -4 },
              { -17543, 10, -4 },
              { -19747, 10, -4 },
              { 16429, 10, -4 },
              { 20089, 10, -4 },
              { -13147, 10, -4 },
              { -5853, 10, -4 },
              { 13455, 10, -4 },
              { 6076, 10, -4 },
              { -358, 10, -4 },
              { 507, 10, -4 },
              { 9361, 10, -4 },
              { -8534, 10, -4 },
              { -161, 10, -4 },
              { 8908, 10, -4 },
              { -8822, 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 "0000077D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 270968, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35635, 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 {
                  "10608611 8 18333728044250914197",
                  "10967382 1 18410855464729155654",
                  "10980938 120 18410853287043586574",
                  "11471102 20 18411134753393452412",
                  "11543360 7 15482390975035923801",
                  "116883 192 17982734073630082852",
                  "11796584 16 16660639597156075850",
                  "12236239 1 17703790314990193339",
                  "12654215 9 18334851723490833780",
                  "13134695 92 18410567353748469652",
                  "13140716 1 18194399115957894464",
                  "13675066 3 18040721376671495651",
                  "13760787 5 18342175574648655301",
                  "13862211 1 18339074900778213846",
                  "13922767 16 18409728460899602009",
                  "14251717 144 18413103961554929734",
                  "14790565 3 17975983377654002724",
                  "15196674 1 18410855507394076462",
                  "15219456 202 18259703410962546615",
                  "15375358 24 18259702306924057523",
                  "15442244 35 18197501718675554417",
                  "15536298 74 18272089413596710960",
                  "15653759 3 17385443237264119217",
                  "16945 1 18410855490382921390",
                  "17834072 33 18271803558165088135",
                  "18186145 218 18341618135180511735",
                  "18785283 64 18043258039732697957",
                  "200 152 18131063823161802583",
                  "20612939 158 18410856568309073076",
                  "20645477 70 18413106143308794951",
                  "21267235 1 18340497676770652526",
                  "21452121 103 18270669966035200120",
                  "21639500 275 18340759451001285005",
                  "221357 26 18337097966065608181",
                  "22289505 5 18336537214560305909",
                  "22854114 111 18410858797534126085",
                  "23402539 116 18130781235535406894",
                  "23402655 69 18343863320697192389",
                  "23559900 14 18411417324172554922",
                  "25 1 18335980960265368990",
                  "2748010 2 18194674878675638996",
                  "293599 30 18265057023579099532",
                  "3060560 45 18059860545575180318",
                  "335352 9 18410855447612791814",
                  "34934 24 18411973676697578302",
                  "4072396 5 18336529557108156362",
                  "474 4 18339923843454531841",
                  "5104073 3 18410572937258799995",
                  "602551 16 16154001252041557201",
                  "633830 44 17895187826890370207",
                  "7364860 26 18413390934263722574",
                  "77492 1 17704070686017975055",
                  "8272917 22 18343306920674606967",
                  "84936 182 17771622626986415897",
                  "9971528 1 18202561761607583528",
                  "9981440 41 17264106850028762985"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 33877, 10, -2 },
                  { 914, 10, -2 },
                  { 213, 10, -2 },
                  { 83, 10, -2 },
                  { 541, 10, -2 },
                  { 65, 10, -2 },
                  { 1, 10, -2 },
                  { 31, 10, -2 },
                  { -13, 10, -2 },
                  { -245, 10, -2 },
                  { 1, 10, -2 },
                  { 96, 10, -2 },
                  { -1, 10, -2 },
                  { 15, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 729859, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1859, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              2,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.57",
          "12 0.01",
          "13 -0.24",
          "14 0.29",
          "15 0.71",
          "16 0.69",
          "17 0.3",
          "18 0.3",
          "2 -0.57",
          "28 0.27",
          "3 0.03",
          "4 -0.57",
          "5 -0.42",
          "6 -0.42",
          "7 0.18"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "3 3 4 12 cation",
          "5 3 4 12 13 14 rings",
          "5 7 8 9 10 11 rings",
          "6 5 6 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 5
    }
  }
}