PC-Compounds ::= {
  {
    id {
      id cid 3433
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        14,
        19,
        11,
        12,
        8,
        10,
        11,
        11,
        12,
        15,
        9,
        13,
        22,
        8,
        13,
        9,
        12,
        14,
        20,
        21,
        16,
        17,
        23,
        24,
        25,
        26,
        27,
        28,
        18,
        29,
        19,
        30,
        31
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 27703, 10, -4 },
              { 5896, 10, -4 },
              { -34753, 10, -4 },
              { 1638, 10, -4 },
              { -14454, 10, -4 },
              { -25236, 10, -4 },
              { -5573, 10, -4 },
              { -7311, 10, -4 },
              { -19321, 10, -4 },
              { 14319, 10, -4 },
              { -1667, 10, -4 },
              { -23925, 10, -4 },
              { -16575, 10, -4 },
              { 2519, 10, -3 },
              { -18036, 10, -4 },
              { -19883, 10, -4 },
              { 33017, 10, -4 },
              { 41297, 10, -4 },
              { 37674, 10, -4 },
              { 13015, 10, -4 },
              { 17411, 10, -4 },
              { -34285, 10, -4 },
              { -2782, 10, -3 },
              { -10394, 10, -4 },
              { -18031, 10, -4 },
              { -11788, 10, -4 },
              { -29006, 10, -4 },
              { -21394, 10, -4 },
              { 3296, 10, -3 },
              { 48945, 10, -4 },
              { 41045, 10, -4 }
            },
            y {
              { -8474, 10, -4 },
              { -26252, 10, -4 },
              { -1206, 10, -3 },
              { -3397, 10, -4 },
              { -19447, 10, -4 },
              { 15633, 10, -4 },
              { 20011, 10, -4 },
              { 6506, 10, -4 },
              { 354, 10, -3 },
              { 264, 10, -4 },
              { -17009, 10, -4 },
              { -9676, 10, -4 },
              { 25241, 10, -4 },
              { 2231, 10, -4 },
              { -33396, 10, -4 },
              { 39582, 10, -4 },
              { 12839, 10, -4 },
              { 8445, 10, -4 },
              { -4581, 10, -4 },
              { 9301, 10, -4 },
              { -7734, 10, -4 },
              { 1721, 10, -3 },
              { -34525, 10, -4 },
              { -37943, 10, -4 },
              { -38654, 10, -4 },
              { 45695, 10, -4 },
              { 41834, 10, -4 },
              { 42536, 10, -4 },
              { 2256, 10, -3 },
              { 1407, 10, -3 },
              { -12046, 10, -4 }
            },
            z {
              { 3953, 10, -4 },
              { -8822, 10, -4 },
              { 9908, 10, -4 },
              { -7802, 10, -4 },
              { 569, 10, -4 },
              { 4141, 10, -4 },
              { -5411, 10, -4 },
              { -3989, 10, -4 },
              { 1856, 10, -4 },
              { -1399, 10, -3 },
              { -563, 10, -3 },
              { 4639, 10, -4 },
              { -403, 10, -4 },
              { -3761, 10, -4 },
              { 2901, 10, -4 },
              { 539, 10, -4 },
              { -812, 10, -4 },
              { 9793, 10, -4 },
              { 12323, 10, -4 },
              { -20059, 10, -4 },
              { -20824, 10, -4 },
              { 838, 10, -3 },
              { 7625, 10, -4 },
              { 9286, 10, -4 },
              { -67, 10, -2 },
              { -3571, 10, -4 },
              { -5072, 10, -4 },
              { 10969, 10, -4 },
              { -5523, 10, -4 },
              { 14951, 10, -4 },
              { 19366, 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 "00000D6900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 233526, 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 { 40712, 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 {
                  "1100329 8 16608851886654791668",
                  "11132069 177 18201162151618920871",
                  "11357001 24 18335975436979748000",
                  "11370993 70 18194391191548495952",
                  "12251169 10 18408601496115196026",
                  "12382932 28 18267590280640740078",
                  "12553582 1 18193291903438269959",
                  "12633257 1 18059580247097281290",
                  "13083527 12 17118314937006897495",
                  "13140716 1 18123196963583734843",
                  "14022347 108 17902833873868675495",
                  "14420673 8 17975688386794909594",
                  "14787075 74 17392762875053930512",
                  "15375462 189 17826521251208662690",
                  "16110190 28 17829585294681092482",
                  "16945 1 18338812181448548167",
                  "17780758 139 18045751604209705842",
                  "17804303 29 18267030466462006926",
                  "19049666 15 18128826239832415574",
                  "20388701 513 18412270565984600535",
                  "20510252 161 18342744004785427489",
                  "21421861 104 16896524788699683723",
                  "21524375 3 18055339245870552860",
                  "21650355 55 18265607873918187754",
                  "21731228 192 18195524800952997704",
                  "22112679 90 17980210995044795798",
                  "22445834 79 18040989644676733202",
                  "2334 1 17691702494418041087",
                  "23402539 116 18342728659405381615",
                  "23419403 2 17470134395687720887",
                  "23559900 14 18341348712040257364",
                  "2748010 2 18121241800123889391",
                  "350125 39 18123489188589332527",
                  "4072396 5 18407762547511304059",
                  "4340502 62 18120937205639443781",
                  "474 4 17764577725348476329",
                  "58807428 26 18263932033814531179",
                  "7097593 13 18188195504309265162",
                  "7364860 26 17258778123038473165",
                  "81228 2 18268450034482932463",
                  "84936 182 17478041657886784241",
                  "90316 7 18338799038774554921"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35348, 10, -2 },
                  { 591, 10, -2 },
                  { 375, 10, -2 },
                  { 102, 10, -2 },
                  { 558, 10, -2 },
                  { 118, 10, -2 },
                  { -4, 10, -2 },
                  { 74, 10, -2 },
                  { 253, 10, -2 },
                  { -401, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -1 },
                  { -17, 10, -2 },
                  { 28, 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 { 77626, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1925, 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 "2012.02.08"
            },
            value ivec {
              1,
              9,
              12,
              8,
              14,
              5,
              11,
              10,
              2,
              13,
              7,
              4,
              6,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.28",
          "10 0.48",
          "11 0.69",
          "12 0.71",
          "13 0.01",
          "14 -0.04",
          "15 0.3",
          "16 0.18",
          "17 -0.15",
          "18 -0.15",
          "19 -0.01",
          "2 -0.57",
          "22 0.27",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "4 -0.42",
          "5 -0.42",
          "6 0.03",
          "7 -0.57",
          "8 0.29",
          "9 -0.24"
        }
      },
      {
        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 { 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "3 6 7 13 cation",
          "5 1 14 17 18 19 rings",
          "5 6 7 8 9 13 rings",
          "6 4 5 8 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 3
    }
  }
}