PC-Compounds ::= {
  {
    id {
      id cid 4548882
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        5,
        6,
        7,
        7,
        16,
        8,
        16,
        17,
        18,
        11,
        26,
        27,
        12,
        28,
        29,
        9,
        9,
        10,
        30,
        14,
        17,
        31,
        32,
        33,
        34,
        35,
        36,
        14,
        15,
        18,
        37,
        19,
        20,
        22,
        38,
        39,
        23,
        40,
        24,
        41,
        23,
        24,
        25,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { -36201, 10, -4 },
              { -41056, 10, -4 },
              { -236, 10, -2 },
              { 13635, 10, -4 },
              { -26759, 10, -4 },
              { -49982, 10, -4 },
              { -32013, 10, -4 },
              { -15101, 10, -4 },
              { -18769, 10, -4 },
              { -1534, 10, -4 },
              { -18524, 10, -4 },
              { -58489, 10, -4 },
              { 22136, 10, -4 },
              { 9206, 10, -4 },
              { 33522, 10, -4 },
              { -36241, 10, -4 },
              { 1189, 10, -4 },
              { 23822, 10, -4 },
              { 32186, 10, -4 },
              { 45836, 10, -4 },
              { 55481, 10, -4 },
              { -45945, 10, -4 },
              { 43165, 10, -4 },
              { 56817, 10, -4 },
              { 67221, 10, -4 },
              { -20544, 10, -4 },
              { -32242, 10, -4 },
              { -53929, 10, -4 },
              { -50778, 10, -4 },
              { -11523, 10, -4 },
              { -24983, 10, -4 },
              { -12468, 10, -4 },
              { -11726, 10, -4 },
              { -54818, 10, -4 },
              { -58537, 10, -4 },
              { -68846, 10, -4 },
              { 7524, 10, -4 },
              { -6652, 10, -4 },
              { 33528, 10, -4 },
              { 22868, 10, -4 },
              { 47261, 10, -4 },
              { -56072, 10, -4 },
              { -43276, 10, -4 },
              { -45933, 10, -4 },
              { 42016, 10, -4 },
              { 66341, 10, -4 },
              { 76584, 10, -4 },
              { 66623, 10, -4 },
              { 67656, 10, -4 }
            },
            y {
              { 18921, 10, -4 },
              { -3521, 10, -4 },
              { -20129, 10, -4 },
              { -32743, 10, -4 },
              { 28895, 10, -4 },
              { 22667, 10, -4 },
              { 5548, 10, -4 },
              { -10547, 10, -4 },
              { 2581, 10, -4 },
              { -14963, 10, -4 },
              { 33983, 10, -4 },
              { 18893, 10, -4 },
              { -10864, 10, -4 },
              { -6303, 10, -4 },
              { -2102, 10, -4 },
              { -15983, 10, -4 },
              { -27967, 10, -4 },
              { -24036, 10, -4 },
              { 11597, 10, -4 },
              { -7357, 10, -4 },
              { 14786, 10, -4 },
              { -26294, 10, -4 },
              { 2004, 10, -3 },
              { 1087, 10, -4 },
              { 23812, 10, -4 },
              { 25527, 10, -4 },
              { 37464, 10, -4 },
              { 18006, 10, -4 },
              { 33483, 10, -4 },
              { 9662, 10, -4 },
              { 38256, 10, -4 },
              { 26209, 10, -4 },
              { 41874, 10, -4 },
              { 23726, 10, -4 },
              { 809, 10, -3 },
              { 22072, 10, -4 },
              { 3788, 10, -4 },
              { -35298, 10, -4 },
              { -28356, 10, -4 },
              { 16086, 10, -4 },
              { -17914, 10, -4 },
              { -23936, 10, -4 },
              { -36177, 10, -4 },
              { -26684, 10, -4 },
              { 3069, 10, -3 },
              { -311, 10, -3 },
              { 18611, 10, -4 },
              { 3244, 10, -3 },
              { 2743, 10, -3 }
            },
            z {
              { -1366, 10, -4 },
              { 4923, 10, -4 },
              { 4527, 10, -4 },
              { -8122, 10, -4 },
              { -5904, 10, -4 },
              { 935, 10, -4 },
              { 681, 10, -4 },
              { 299, 10, -4 },
              { -1816, 10, -4 },
              { -1934, 10, -4 },
              { 5769, 10, -4 },
              { -1104, 10, -3 },
              { -2428, 10, -4 },
              { -202, 10, -4 },
              { -712, 10, -4 },
              { 6615, 10, -4 },
              { -5867, 10, -4 },
              { -6336, 10, -4 },
              { -2976, 10, -4 },
              { 3201, 10, -4 },
              { 2586, 10, -4 },
              { 11292, 10, -4 },
              { -1328, 10, -4 },
              { 485, 10, -3 },
              { 4354, 10, -4 },
              { -14276, 10, -4 },
              { -10047, 10, -4 },
              { 10044, 10, -4 },
              { 2591, 10, -4 },
              { -5528, 10, -4 },
              { 13522, 10, -4 },
              { 10504, 10, -4 },
              { 239, 10, -3 },
              { -20158, 10, -4 },
              { -12791, 10, -4 },
              { -9466, 10, -4 },
              { 3455, 10, -4 },
              { -7527, 10, -4 },
              { -8561, 10, -4 },
              { -6309, 10, -4 },
              { 534, 10, -3 },
              { 7876, 10, -4 },
              { 7422, 10, -4 },
              { 22224, 10, -4 },
              { -3163, 10, -4 },
              { 7978, 10, -4 },
              { 2059, 10, -4 },
              { -2367, 10, -4 },
              { 14675, 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 "0045691200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 869111, 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 { 30582, 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 {
                  "10 15 18187370930190584513",
                  "10411042 1 17547007893495256070",
                  "10670039 82 18263662778447253780",
                  "12107183 9 18117546337417045370",
                  "12390115 104 18270697427596881512",
                  "12403259 118 18187364384802635580",
                  "12403259 415 18341623620086156182",
                  "12596602 18 17604140528129648304",
                  "12769317 202 18130783447849778832",
                  "12892183 10 18114181956131736458",
                  "12925494 130 18412824655885519697",
                  "12978246 48 18337957904143468504",
                  "13402501 40 18412260631746882993",
                  "13540713 4 18338815420118302383",
                  "14251764 38 18197216945132500264",
                  "14739800 52 18261381201018370858",
                  "15196674 1 18410012143763887320",
                  "17844677 252 18409456881955205586",
                  "17980427 23 17895197739595781895",
                  "20715895 44 18264766562961073805",
                  "21033648 144 18260537892737518421",
                  "21033648 29 18200581605817601696",
                  "21315764 268 18117552938275103756",
                  "21756936 100 18271517715317134508",
                  "21859007 373 17025704859526916277",
                  "22956985 138 16672763156172690867",
                  "23227448 37 18409449155250758181",
                  "23559900 14 18196093239912241454",
                  "2838139 119 18337945675928017261",
                  "3117164 225 18044645400638384066",
                  "335352 9 18340485561696624086",
                  "3459 39 18059276761024997882",
                  "350125 39 18268713972754771889",
                  "469060 322 18267607842872680153",
                  "5104073 3 18261396615550826082",
                  "5969126 39 18268142236264198775",
                  "59755656 215 18267026064051469678",
                  "6327066 14 18410849975798297292",
                  "7808743 9 18341046441106199002",
                  "9709674 26 18196658397789771223",
                  "9981440 41 18334579052960210379"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 49456, 10, -2 },
                  { 143, 10, -1 },
                  { 413, 10, -2 },
                  { 86, 10, -2 },
                  { 897, 10, -2 },
                  { 35, 10, -2 },
                  { 0, 10, 0 },
                  { 987, 10, -2 },
                  { 167, 10, -2 },
                  { -241, 10, -2 },
                  { -19, 10, -2 },
                  { -48, 10, -2 },
                  { -13, 10, -2 },
                  { 186, 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 { 1065299, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2691, 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 "2012.02.08"
            },
            value ivec {
              1,
              9,
              16,
              14,
              8,
              2,
              4,
              7,
              18,
              3,
              13,
              17,
              12,
              11,
              5,
              15,
              10,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.84",
          "14 -0.15",
          "16 0.48",
          "17 0.16",
          "18 0.16",
          "19 -0.15",
          "2 -0.62",
          "20 -0.15",
          "21 -0.14",
          "22 0.14",
          "23 -0.15",
          "24 -0.15",
          "25 0.14",
          "3 -0.62",
          "30 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "45 0.15",
          "46 0.15",
          "5 0.37",
          "6 0.37",
          "7 0.41",
          "8 0.31",
          "9 -0.15"
        }
      },
      {
        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 { 5, 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 {
          "6",
          "1 4 acceptor",
          "3 1 2 7 cation",
          "3 2 3 16 cation",
          "6 15 19 20 21 23 24 rings",
          "6 2 3 7 8 9 16 rings",
          "6 4 10 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 1
    }
  }
}