PC-Compounds ::= {
  {
    id {
      id cid 3169045
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        11,
        24,
        12,
        25,
        20,
        28,
        15,
        21,
        29,
        17,
        9,
        15,
        32,
        10,
        17,
        33,
        11,
        13,
        12,
        14,
        14,
        13,
        30,
        31,
        16,
        18,
        19,
        20,
        22,
        34,
        23,
        35,
        26,
        22,
        23,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        27,
        44,
        28,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 2335, 10, -4 },
              { -21059, 10, -4 },
              { -62874, 10, -4 },
              { 25203, 10, -4 },
              { 81673, 10, -4 },
              { -44118, 10, -4 },
              { 18483, 10, -4 },
              { -37205, 10, -4 },
              { 435, 10, -3 },
              { -23267, 10, -4 },
              { -3345, 10, -4 },
              { -15375, 10, -4 },
              { -1469, 10, -4 },
              { -17251, 10, -4 },
              { 2792, 10, -3 },
              { 41867, 10, -4 },
              { -46529, 10, -4 },
              { 45423, 10, -4 },
              { 51688, 10, -4 },
              { -60784, 10, -4 },
              { 68622, 10, -4 },
              { 58801, 10, -4 },
              { 65066, 10, -4 },
              { 5023, 10, -4 },
              { -23749, 10, -4 },
              { -71837, 10, -4 },
              { -82378, 10, -4 },
              { -76407, 10, -4 },
              { 91195, 10, -4 },
              { 3957, 10, -4 },
              { -22685, 10, -4 },
              { 21858, 10, -4 },
              { -40931, 10, -4 },
              { 3819, 10, -3 },
              { 49115, 10, -4 },
              { 61525, 10, -4 },
              { 72178, 10, -4 },
              { 9945, 10, -4 },
              { 11685, 10, -4 },
              { -4311, 10, -4 },
              { -14421, 10, -4 },
              { -28622, 10, -4 },
              { -30454, 10, -4 },
              { -72678, 10, -4 },
              { -92999, 10, -4 },
              { -80184, 10, -4 },
              { 89457, 10, -4 },
              { 91552, 10, -4 },
              { 101048, 10, -4 }
            },
            y {
              { 24387, 10, -4 },
              { -24663, 10, -4 },
              { -8783, 10, -4 },
              { -20226, 10, -4 },
              { 7439, 10, -4 },
              { 1995, 10, -3 },
              { 1844, 10, -4 },
              { -2113, 10, -4 },
              { 915, 10, -4 },
              { -1203, 10, -4 },
              { 1222, 10, -3 },
              { -12496, 10, -4 },
              { -1143, 10, -3 },
              { 11156, 10, -4 },
              { -8332, 10, -4 },
              { -4237, 10, -4 },
              { 8144, 10, -4 },
              { 8842, 10, -4 },
              { -13394, 10, -4 },
              { 4072, 10, -4 },
              { 3607, 10, -4 },
              { 12764, 10, -4 },
              { -9472, 10, -4 },
              { 3257, 10, -3 },
              { -32845, 10, -4 },
              { 11426, 10, -4 },
              { 2214, 10, -4 },
              { -9937, 10, -4 },
              { -242, 10, -3 },
              { -2059, 10, -3 },
              { 20323, 10, -4 },
              { 11159, 10, -4 },
              { -11398, 10, -4 },
              { 16214, 10, -4 },
              { -23616, 10, -4 },
              { 22943, 10, -4 },
              { -17082, 10, -4 },
              { 41704, 10, -4 },
              { 27446, 10, -4 },
              { 35307, 10, -4 },
              { -35542, 10, -4 },
              { -42004, 10, -4 },
              { -27743, 10, -4 },
              { 21973, 10, -4 },
              { 4185, 10, -4 },
              { -19834, 10, -4 },
              { -5798, 10, -4 },
              { -1075, 10, -3 },
              { 235, 10, -3 }
            },
            z {
              { -4795, 10, -4 },
              { 4645, 10, -4 },
              { 211, 10, -3 },
              { 3845, 10, -4 },
              { -373, 10, -4 },
              { -3949, 10, -4 },
              { -43, 10, -3 },
              { 298, 10, -4 },
              { -271, 10, -4 },
              { 121, 10, -4 },
              { -2456, 10, -4 },
              { 2303, 10, -4 },
              { 2106, 10, -4 },
              { -226, 10, -3 },
              { 155, 10, -3 },
              { 1062, 10, -4 },
              { -1676, 10, -4 },
              { 436, 10, -3 },
              { -2712, 10, -4 },
              { -595, 10, -4 },
              { 109, 10, -4 },
              { 3882, 10, -4 },
              { -3188, 10, -4 },
              { 657, 10, -3 },
              { -6717, 10, -4 },
              { -1937, 10, -4 },
              { 152, 10, -4 },
              { 2576, 10, -4 },
              { -4331, 10, -4 },
              { 3891, 10, -4 },
              { -4047, 10, -4 },
              { -269, 10, -3 },
              { 2169, 10, -4 },
              { 772, 10, -3 },
              { -537, 10, -3 },
              { 6537, 10, -4 },
              { -6215, 10, -4 },
              { 3124, 10, -4 },
              { 13583, 10, -4 },
              { 11589, 10, -4 },
              { -1177, 10, -3 },
              { -3263, 10, -4 },
              { -13705, 10, -4 },
              { -4113, 10, -4 },
              { -81, 10, -4 },
              { 4695, 10, -4 },
              { -14605, 10, -4 },
              { 2772, 10, -4 },
              { -416, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00305B1500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1157641, 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 { 55825, 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 18186238433351125170",
                  "10050765 1 18122625230406336217",
                  "10076449 9 18412548703977768664",
                  "10299344 5 18060418010364311879",
                  "11578080 2 17272836865442825811",
                  "12104220 1 17918000469054061177",
                  "12516196 113 18413388726460849281",
                  "12522641 33 17917712366864263239",
                  "12838862 33 18335967727497510244",
                  "14117953 113 18411986862589802748",
                  "14251764 18 18334855017651615515",
                  "14251764 46 18410293605396688715",
                  "14394314 77 18340211770010919169",
                  "14849402 71 18342180016131104337",
                  "14856354 85 16128650865250582805",
                  "14933364 13 18413107251599968753",
                  "15131766 46 14853890376256105030",
                  "15849732 13 18407760339734324039",
                  "16087824 20 18337671919915333781",
                  "18335252 98 18411140212618788422",
                  "18608769 82 18336264626366880531",
                  "18681886 176 18341041991820683017",
                  "21033648 29 17773861164478680618",
                  "21049683 271 18334859436973412692",
                  "21267235 1 18411140229371480565",
                  "21792934 111 18338503154330629864",
                  "22311459 1 18410292514480283273",
                  "232437 2 18408041798027219102",
                  "23559900 14 18200021966635138433",
                  "24771293 8 18342746178339793193",
                  "24771750 20 18118414079218562940",
                  "249057 3 18411419540016749772",
                  "3178227 256 18335432266279016515",
                  "335352 9 18410572911884381183",
                  "34797466 226 17489873747890419820",
                  "350125 39 18409165507448220645",
                  "3545911 37 18409728457205988924",
                  "4017518 198 17632301180964581342",
                  "4073 2 18115028623467222898",
                  "4325135 7 18333169470879691220",
                  "59755656 215 18411704249715919998",
                  "6009941 240 17458069282860895931",
                  "67123 10 18409730668438978119"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55163, 10, -2 },
                  { 2461, 10, -2 },
                  { 252, 10, -2 },
                  { 68, 10, -2 },
                  { 754, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { -69, 10, -2 },
                  { 118, 10, -2 },
                  { -109, 10, -2 },
                  { -1, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { 52, 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 { 119551, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3013, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              12,
              5,
              3,
              7,
              9,
              2,
              11,
              8,
              10,
              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 {
          "40",
          "1 -0.36",
          "10 0.12",
          "11 0.08",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 0.54",
          "16 0.09",
          "17 0.71",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.05",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "25 0.28",
          "26 -0.15",
          "27 -0.15",
          "28 -0.01",
          "29 0.28",
          "3 -0.28",
          "30 0.15",
          "31 0.15",
          "32 0.37",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.55",
          "8 -0.55",
          "9 0.12"
        }
      },
      {
        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 { 9, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "5 3 20 26 27 28 rings",
          "6 16 18 19 21 22 23 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 4
    }
  }
}