PC-Compounds ::= {
  {
    id {
      id cid 54687410
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        9,
        38,
        8,
        4,
        6,
        8,
        7,
        12,
        8,
        9,
        10,
        11,
        23,
        24,
        9,
        13,
        14,
        25,
        26,
        15,
        27,
        28,
        16,
        29,
        17,
        30,
        18,
        19,
        31,
        32,
        33,
        17,
        34,
        35,
        20,
        36,
        21,
        37,
        22,
        39,
        22,
        40,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -3553, 10, -4 },
              { 8022, 10, -4 },
              { -12989, 10, -4 },
              { -22668, 10, -4 },
              { 3004, 10, -4 },
              { -16485, 10, -4 },
              { -19414, 10, -4 },
              { -386, 10, -4 },
              { -5931, 10, -4 },
              { 16874, 10, -4 },
              { -16198, 10, -4 },
              { -35478, 10, -4 },
              { -29225, 10, -4 },
              { 27455, 10, -4 },
              { -2447, 10, -4 },
              { -44992, 10, -4 },
              { -41889, 10, -4 },
              { 37481, 10, -4 },
              { 27266, 10, -4 },
              { 4732, 10, -3 },
              { 37103, 10, -4 },
              { 47131, 10, -4 },
              { -26233, 10, -4 },
              { -9422, 10, -4 },
              { 18588, 10, -4 },
              { 18057, 10, -4 },
              { -19083, 10, -4 },
              { -23418, 10, -4 },
              { -38661, 10, -4 },
              { -27129, 10, -4 },
              { -2506, 10, -4 },
              { 5183, 10, -4 },
              { 475, 10, -4 },
              { -54845, 10, -4 },
              { -49284, 10, -4 },
              { 37765, 10, -4 },
              { 19617, 10, -4 },
              { 5719, 10, -4 },
              { 55128, 10, -4 },
              { 36971, 10, -4 },
              { 54793, 10, -4 }
            },
            y {
              { -29519, 10, -4 },
              { 14762, 10, -4 },
              { 112, 10, -2 },
              { 1982, 10, -4 },
              { -7417, 10, -4 },
              { 25369, 10, -4 },
              { -11675, 10, -4 },
              { 7105, 10, -4 },
              { -16057, 10, -4 },
              { -11002, 10, -4 },
              { 32311, 10, -4 },
              { 6266, 10, -4 },
              { -20709, 10, -4 },
              { -6631, 10, -4 },
              { 31924, 10, -4 },
              { -2813, 10, -4 },
              { -16309, 10, -4 },
              { 2153, 10, -4 },
              { -11354, 10, -4 },
              { 6215, 10, -4 },
              { -7293, 10, -4 },
              { 1491, 10, -4 },
              { 26468, 10, -4 },
              { 30468, 10, -4 },
              { -6552, 10, -4 },
              { -21752, 10, -4 },
              { 42795, 10, -4 },
              { 28054, 10, -4 },
              { 16619, 10, -4 },
              { -31362, 10, -4 },
              { 37826, 10, -4 },
              { 36125, 10, -4 },
              { 21712, 10, -4 },
              { 666, 10, -4 },
              { -23444, 10, -4 },
              { 5919, 10, -4 },
              { -18284, 10, -4 },
              { -31525, 10, -4 },
              { 13054, 10, -4 },
              { -10988, 10, -4 },
              { 4649, 10, -4 }
            },
            z {
              { -2349, 10, -4 },
              { -15419, 10, -4 },
              { -6269, 10, -4 },
              { -1136, 10, -4 },
              { -9261, 10, -4 },
              { -7187, 10, -4 },
              { -222, 10, -4 },
              { -10652, 10, -4 },
              { -4215, 10, -4 },
              { -13939, 10, -4 },
              { 6376, 10, -4 },
              { 2847, 10, -4 },
              { 4287, 10, -4 },
              { -4244, 10, -4 },
              { 12892, 10, -4 },
              { 748, 10, -3 },
              { 8136, 10, -4 },
              { -8351, 10, -4 },
              { 8878, 10, -4 },
              { 665, 10, -4 },
              { 17895, 10, -4 },
              { 13788, 10, -4 },
              { -12075, 10, -4 },
              { -13851, 10, -4 },
              { -23837, 10, -4 },
              { -15698, 10, -4 },
              { 4952, 10, -4 },
              { 13398, 10, -4 },
              { 2252, 10, -4 },
              { 4967, 10, -4 },
              { 22113, 10, -4 },
              { 6262, 10, -4 },
              { 15526, 10, -4 },
              { 10436, 10, -4 },
              { 11648, 10, -4 },
              { -18541, 10, -4 },
              { 12263, 10, -4 },
              { -4335, 10, -4 },
              { -2532, 10, -4 },
              { 28107, 10, -4 },
              { 20807, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034276B200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 582197, 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 { 30469, 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 {
                  "10319926 262 18267578019068383482",
                  "10366900 7 18130496483561978696",
                  "11132069 177 18342461447624703191",
                  "11595378 159 18333448725152561906",
                  "11646440 116 18341908381192591321",
                  "12156800 1 15191400777902761232",
                  "12236239 1 17530971289197267598",
                  "12596602 18 17821446880940597240",
                  "12633257 1 18272361014475380618",
                  "12788726 201 18335151889869954064",
                  "13140716 1 18265618877608595255",
                  "13726171 33 18343309150132607552",
                  "13764800 53 18200585891973331916",
                  "13965767 371 17611189252257208556",
                  "14081887 123 18340202999111667587",
                  "14178342 30 18119256064458940493",
                  "14223421 5 18198349446261580591",
                  "14341114 176 18335419041874420642",
                  "14341114 328 18114181969105724394",
                  "14420673 8 17758104909682500570",
                  "14787075 74 18114746069846656442",
                  "15163728 17 12534536439590471803",
                  "15295992 7 17486478318417955858",
                  "15375462 189 17749670791670142902",
                  "16945 1 18190760656241462887",
                  "17980427 23 17559677433406968199",
                  "19862831 5 10735881677022380478",
                  "200 152 15502367929113557006",
                  "20510252 161 18341055120538908229",
                  "20600515 1 18336276750384096895",
                  "20715895 44 17971183738915664725",
                  "21033648 29 17346883359835466755",
                  "21069387 34 14779274085309924918",
                  "2297311 6 18341629117654513534",
                  "23366157 5 17610349616331383581",
                  "23402539 116 18341609356473503071",
                  "23419403 2 16624004067402956871",
                  "23557571 272 18341909458295679830",
                  "23559900 14 18268160764088099086",
                  "2748010 2 17613734617559351927",
                  "3027735 51 11819813168986924380",
                  "350125 39 18196381316554054758",
                  "3797600 57 18410293640474157248",
                  "392239 28 18412261765881597536",
                  "394222 165 17243892200113513516",
                  "4072396 5 18259983747957988463",
                  "4340502 62 17903917752211717813",
                  "474 4 14117805716918359014",
                  "633830 44 14979952584399620430",
                  "69474 34 18271523208095262737",
                  "7097593 13 17607792912457464794",
                  "81228 2 18120119215873491013",
                  "90316 7 17532371967778537236",
                  "9981440 41 17626916739341574842"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 43603, 10, -2 },
                  { 843, 10, -2 },
                  { 307, 10, -2 },
                  { 141, 10, -2 },
                  { 439, 10, -2 },
                  { 212, 10, -2 },
                  { 13, 10, -2 },
                  { -172, 10, -2 },
                  { 35, 10, -1 },
                  { -243, 10, -2 },
                  { 52, 10, -2 },
                  { 104, 10, -2 },
                  { 17, 10, -2 },
                  { 18, 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 { 944643, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2374, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              21,
              26,
              16,
              17,
              18,
              15,
              12,
              7,
              13,
              27,
              19,
              24,
              11,
              22,
              9,
              8,
              2,
              10,
              20,
              14,
              5,
              23,
              3,
              6,
              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 {
          "30",
          "1 -0.53",
          "10 0.28",
          "12 -0.15",
          "13 -0.15",
          "14 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "29 0.15",
          "3 -0.48",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.45",
          "39 0.15",
          "4 0.12",
          "40 0.15",
          "41 0.15",
          "5 -0.12",
          "6 0.3",
          "7 0.03",
          "8 0.62",
          "9 0.05"
        }
      },
      {
        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 { 4, 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 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "6 14 18 19 20 21 22 rings",
          "6 3 4 5 7 8 9 rings",
          "6 4 7 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}