PC-Compounds ::= {
  {
    id {
      id cid 54694329
    },
    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,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        10,
        41,
        11,
        7,
        11,
        19,
        5,
        8,
        9,
        10,
        11,
        7,
        10,
        15,
        16,
        13,
        17,
        14,
        18,
        13,
        14,
        22,
        23,
        24,
        20,
        25,
        21,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        21,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -1226, 10, -4 },
              { 2566, 10, -4 },
              { -18893, 10, -4 },
              { 15691, 10, -4 },
              { 1, 10, -1 },
              { -2151, 10, -3 },
              { -27325, 10, -4 },
              { 22677, 10, -4 },
              { 22587, 10, -4 },
              { -6826, 10, -4 },
              { -4977, 10, -4 },
              { 43457, 10, -4 },
              { 3656, 10, -3 },
              { 36471, 10, -4 },
              { -29928, 10, -4 },
              { -4136, 10, -3 },
              { 1565, 10, -3 },
              { 15464, 10, -4 },
              { -25044, 10, -4 },
              { -43811, 10, -4 },
              { -49525, 10, -4 },
              { 58302, 10, -4 },
              { 42064, 10, -4 },
              { 41906, 10, -4 },
              { -25924, 10, -4 },
              { -46305, 10, -4 },
              { 22713, 10, -4 },
              { 9875, 10, -4 },
              { 8993, 10, -4 },
              { 22457, 10, -4 },
              { 8667, 10, -4 },
              { 983, 10, -3 },
              { -31088, 10, -4 },
              { -31201, 10, -4 },
              { -17503, 10, -4 },
              { -50118, 10, -4 },
              { -60329, 10, -4 },
              { 63029, 10, -4 },
              { 61707, 10, -4 },
              { 61772, 10, -4 },
              { -7322, 10, -4 }
            },
            y {
              { -2216, 10, -3 },
              { 2478, 10, -3 },
              { 15998, 10, -4 },
              { -66, 10, -4 },
              { 1347, 10, -4 },
              { -838, 10, -3 },
              { 4432, 10, -4 },
              { -1604, 10, -4 },
              { 137, 10, -4 },
              { -9545, 10, -4 },
              { 15062, 10, -4 },
              { -2737, 10, -4 },
              { -2941, 10, -4 },
              { -1199, 10, -4 },
              { -19667, 10, -4 },
              { 5596, 10, -4 },
              { -1872, 10, -4 },
              { 1765, 10, -4 },
              { 29259, 10, -4 },
              { -18335, 10, -4 },
              { -5704, 10, -4 },
              { -4165, 10, -4 },
              { -4129, 10, -4 },
              { -1033, 10, -4 },
              { -29768, 10, -4 },
              { 15268, 10, -4 },
              { -2596, 10, -4 },
              { 7304, 10, -4 },
              { -10538, 10, -4 },
              { 2067, 10, -4 },
              { -6631, 10, -4 },
              { 11149, 10, -4 },
              { 30646, 10, -4 },
              { 30263, 10, -4 },
              { 37178, 10, -4 },
              { -27175, 10, -4 },
              { -4605, 10, -4 },
              { 5682, 10, -4 },
              { -9052, 10, -4 },
              { -10323, 10, -4 },
              { -27919, 10, -4 }
            },
            z {
              { 1679, 10, -4 },
              { -1712, 10, -4 },
              { -367, 10, -4 },
              { -101, 10, -4 },
              { -258, 10, -4 },
              { 333, 10, -4 },
              { 111, 10, -4 },
              { -12075, 10, -4 },
              { 12021, 10, -4 },
              { 501, 10, -4 },
              { -87, 10, -3 },
              { 195, 10, -4 },
              { -11928, 10, -4 },
              { 1217, 10, -3 },
              { 192, 10, -4 },
              { 157, 10, -4 },
              { -25273, 10, -4 },
              { 25069, 10, -4 },
              { -601, 10, -4 },
              { 177, 10, -4 },
              { 225, 10, -4 },
              { 354, 10, -4 },
              { -21231, 10, -4 },
              { 21588, 10, -4 },
              { 8, 10, -4 },
              { 51, 10, -4 },
              { -33619, 10, -4 },
              { -26799, 10, -4 },
              { -25934, 10, -4 },
              { 335, 10, -2 },
              { 26848, 10, -4 },
              { 25288, 10, -4 },
              { 8417, 10, -4 },
              { -9594, 10, -4 },
              { -806, 10, -4 },
              { 107, 10, -4 },
              { 22, 10, -3 },
              { -341, 10, -4 },
              { 9546, 10, -4 },
              { -8013, 10, -4 },
              { 6558, 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 "034291B900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 765831, 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 { 25394, 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 {
                  "12011746 2 18341040853126899973",
                  "12035758 1 17489297620966824138",
                  "12107183 9 17540806205869493794",
                  "12236239 1 17675925383022313766",
                  "12403259 415 17774995787337390160",
                  "12553582 1 18335136514583113187",
                  "12592029 89 14923934665634235360",
                  "12633257 1 16558749056863240934",
                  "13140716 1 18338240491769377593",
                  "13288520 33 18409730659822819158",
                  "13583140 156 17987500555742849494",
                  "13862211 1 18410009974969394383",
                  "13965767 371 17318736755512538156",
                  "14115302 16 17531532091113139627",
                  "14294032 229 18043807577579804261",
                  "14386348 63 17918278649026139526",
                  "16752209 62 18260819393858487627",
                  "16945 1 18410012113915433033",
                  "17349148 13 17894915126394935507",
                  "17357779 13 18200863046249866349",
                  "17804303 29 18342173392942503561",
                  "18222031 100 18268417100974698879",
                  "18785283 64 17273682355656910976",
                  "19141452 34 17703511094892873799",
                  "19862831 5 17531249477959461550",
                  "200 152 16515400759377140716",
                  "20028762 73 18056763363381476535",
                  "20510252 161 18343301422974088865",
                  "20600515 1 18339645645485042477",
                  "21033648 29 17346303882704926505",
                  "21033650 10 18120402902858754996",
                  "21267235 1 18336551607570759891",
                  "22149856 69 17182222423429222565",
                  "2297311 6 18412833485878479918",
                  "2334 1 18049724319893292525",
                  "23402539 116 18412258445608087878",
                  "23557571 272 18272656710073152468",
                  "23559900 14 18127135178438605838",
                  "2748010 2 17977669706589087405",
                  "335352 9 18409728474554728501",
                  "474 4 13828978345003551602",
                  "5104073 3 18268439108502837699",
                  "59755656 215 18337391539242771223",
                  "602551 16 18413106160630861490",
                  "7495541 125 18131349739435462400",
                  "77492 1 17603307025106079628",
                  "8272917 22 14979690874498376783"
                }
              },
              {
                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 },
                  { 951, 10, -2 },
                  { 206, 10, -2 },
                  { 148, 10, -2 },
                  { 218, 10, -2 },
                  { 101, 10, -2 },
                  { -1, 10, -2 },
                  { -27, 10, -1 },
                  { 17, 10, -2 },
                  { -262, 10, -2 },
                  { -6, 10, -2 },
                  { 172, 10, -2 },
                  { -3, 10, -2 },
                  { 25, 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 { 957786, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2375, 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 "2011.09.13"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.53",
          "10 0.05",
          "11 0.62",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.14",
          "18 0.14",
          "19 0.3",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.14",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "3 -0.48",
          "36 0.15",
          "37 0.15",
          "4 0.03",
          "41 0.45",
          "5 -0.01",
          "6 0.03",
          "7 0.12",
          "8 -0.14",
          "9 -0.14"
        }
      },
      {
        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 { 1, 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 {
          "5",
          "1 1 donor",
          "1 2 acceptor",
          "6 3 5 6 7 10 11 rings",
          "6 4 8 9 12 13 14 rings",
          "6 6 7 15 16 20 21 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
    }
  }
}