PC-Compounds ::= {
  {
    id {
      id cid 20055008
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        11,
        47,
        12,
        48,
        21,
        26,
        55,
        27,
        7,
        10,
        11,
        17,
        8,
        14,
        28,
        9,
        15,
        29,
        12,
        13,
        30,
        12,
        31,
        32,
        16,
        21,
        33,
        19,
        20,
        22,
        16,
        34,
        35,
        18,
        36,
        37,
        24,
        38,
        39,
        40,
        19,
        41,
        42,
        23,
        43,
        44,
        45,
        26,
        25,
        46,
        27,
        49,
        50,
        51,
        27,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 11,
        bottom 10,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 14,
        bottom 8,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 15,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 13,
        bottom 12,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 6,
        bottom 16,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 10,
        bottom 9,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 9,
        top 19,
        bottom 20,
        below 22,
        parity clockwise,
        type tetrahedral
      }
    },
    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,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { -28855, 10, -4 },
              { 3393, 10, -4 },
              { -49397, 10, -4 },
              { -58101, 10, -4 },
              { 62701, 10, -4 },
              { -17371, 10, -4 },
              { -8156, 10, -4 },
              { 5644, 10, -4 },
              { 12873, 10, -4 },
              { -10418, 10, -4 },
              { -30219, 10, -4 },
              { 3931, 10, -4 },
              { 27639, 10, -4 },
              { -16969, 10, -4 },
              { 13954, 10, -4 },
              { -30587, 10, -4 },
              { -20429, 10, -4 },
              { 28192, 10, -4 },
              { 34789, 10, -4 },
              { 28496, 10, -4 },
              { -42636, 10, -4 },
              { 34694, 10, -4 },
              { 46006, 10, -4 },
              { -41159, 10, -4 },
              { 45852, 10, -4 },
              { -46241, 10, -4 },
              { 52371, 10, -4 },
              { -623, 10, -3 },
              { 4434, 10, -4 },
              { 13839, 10, -4 },
              { -9761, 10, -4 },
              { -1643, 10, -3 },
              { 8429, 10, -4 },
              { -13646, 10, -4 },
              { -1712, 10, -3 },
              { 9175, 10, -4 },
              { 14258, 10, -4 },
              { -26494, 10, -4 },
              { -25926, 10, -4 },
              { -11447, 10, -4 },
              { 28141, 10, -4 },
              { 33749, 10, -4 },
              { 21958, 10, -4 },
              { 25875, 10, -4 },
              { 38716, 10, -4 },
              { 30496, 10, -4 },
              { -35795, 10, -4 },
              { -185, 10, -3 },
              { 50744, 10, -4 },
              { -50741, 10, -4 },
              { -4038, 10, -3 },
              { 50422, 10, -4 },
              { -38186, 10, -4 },
              { -48038, 10, -4 },
              { -59861, 10, -4 }
            },
            y {
              { 701, 10, -4 },
              { -20309, 10, -4 },
              { -574, 10, -4 },
              { -22664, 10, -4 },
              { -1977, 10, -4 },
              { -1549, 10, -4 },
              { 1048, 10, -3 },
              { 9576, 10, -4 },
              { -3397, 10, -4 },
              { -14235, 10, -4 },
              { 2863, 10, -4 },
              { -16098, 10, -4 },
              { -4551, 10, -4 },
              { 22652, 10, -4 },
              { 22158, 10, -4 },
              { 17824, 10, -4 },
              { -3032, 10, -4 },
              { 21157, 10, -4 },
              { 86, 10, -2 },
              { -679, 10, -3 },
              { -4474, 10, -4 },
              { -16403, 10, -4 },
              { 9363, 10, -4 },
              { 2592, 10, -3 },
              { -15709, 10, -4 },
              { -16807, 10, -4 },
              { -2725, 10, -4 },
              { 10592, 10, -4 },
              { 9077, 10, -4 },
              { -2123, 10, -4 },
              { -13835, 10, -4 },
              { -23051, 10, -4 },
              { -24354, 10, -4 },
              { 31407, 10, -4 },
              { 25099, 10, -4 },
              { 30987, 10, -4 },
              { 23826, 10, -4 },
              { 5198, 10, -4 },
              { -12316, 10, -4 },
              { -3307, 10, -4 },
              { 21168, 10, -4 },
              { 30115, 10, -4 },
              { -52, 10, -4 },
              { -17031, 10, -4 },
              { -5135, 10, -4 },
              { -26292, 10, -4 },
              { 5732, 10, -4 },
              { -28488, 10, -4 },
              { 18865, 10, -4 },
              { 2221, 10, -3 },
              { 36514, 10, -4 },
              { -24607, 10, -4 },
              { -24143, 10, -4 },
              { -14102, 10, -4 },
              { -30579, 10, -4 }
            },
            z {
              { -19644, 10, -4 },
              { 15618, 10, -4 },
              { 8151, 10, -4 },
              { -4425, 10, -4 },
              { -16882, 10, -4 },
              { 1996, 10, -4 },
              { -1189, 10, -4 },
              { 5503, 10, -4 },
              { 415, 10, -4 },
              { -3365, 10, -4 },
              { -5649, 10, -4 },
              { 2063, 10, -4 },
              { 5932, 10, -4 },
              { 1676, 10, -4 },
              { 2398, 10, -4 },
              { -2945, 10, -4 },
              { 17183, 10, -4 },
              { 7728, 10, -4 },
              { 2636, 10, -4 },
              { 21199, 10, -4 },
              { -1355, 10, -4 },
              { -5, 10, -2 },
              { -4697, 10, -4 },
              { -4347, 10, -4 },
              { -7824, 10, -4 },
              { -9362, 10, -4 },
              { -10315, 10, -4 },
              { -12056, 10, -4 },
              { 1637, 10, -3 },
              { -10507, 10, -4 },
              { -14306, 10, -4 },
              { -861, 10, -4 },
              { -3566, 10, -4 },
              { -3992, 10, -4 },
              { 12348, 10, -4 },
              { 6806, 10, -4 },
              { -8452, 10, -4 },
              { 21104, 10, -4 },
              { 19121, 10, -4 },
              { 23375, 10, -4 },
              { 18688, 10, -4 },
              { 4696, 10, -4 },
              { 26816, 10, -4 },
              { 24069, 10, -4 },
              { 24863, 10, -4 },
              { 1207, 10, -4 },
              { -24241, 10, -4 },
              { 15982, 10, -4 },
              { -6926, 10, -4 },
              { -7809, 10, -4 },
              { -2145, 10, -4 },
              { -11996, 10, -4 },
              { -8655, 10, -4 },
              { -19796, 10, -4 },
              { -9792, 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 "013203E000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 86747, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 61008, 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 {
                  "10366900 7 18040434421026371891",
                  "10498660 4 17894906291958528892",
                  "10670039 82 18113901533622161916",
                  "11796584 16 15913612761397339924",
                  "11961588 58 17386010628324442422",
                  "12011746 2 18260270767151519462",
                  "12236239 1 17489314113145082529",
                  "12403259 226 18412819179369368913",
                  "12403259 415 18272366464520171944",
                  "12553582 1 18341603815670070856",
                  "12916754 54 18273495693369267873",
                  "13140716 1 17616520096502402696",
                  "13224815 77 18187361008652528673",
                  "13533116 47 17703228554194321032",
                  "13583140 156 12757160090520027765",
                  "13944108 23 16244043162449629133",
                  "14787075 74 18261109716278190371",
                  "14790565 3 18263934245554474180",
                  "15142383 8 15195017015341883890",
                  "15196674 1 18411134710454530264",
                  "15238133 3 18042114376516047320",
                  "16752209 62 18409725141048222480",
                  "16945 1 18339910567599538394",
                  "17349148 13 17967812743195291571",
                  "17492 89 18341041960959995687",
                  "18186145 218 18114736045271817500",
                  "18608769 82 18189907576456643106",
                  "19591789 44 18412259541041025787",
                  "19862831 5 18412263896348977528",
                  "200 152 17775286083717834673",
                  "20028762 73 18130499829469032367",
                  "20691752 17 17385438787171942704",
                  "20871999 31 18334863809676419710",
                  "21033648 29 18335697247769544088",
                  "21267235 1 18341056310988810199",
                  "21857420 4 15545384328395572150",
                  "221357 26 18413387652602727445",
                  "22393880 68 18409441462426462052",
                  "23522609 53 18054261866194013584",
                  "23559900 14 18130498670112250440",
                  "23569914 152 17549795825981588863",
                  "350125 39 18410578362372349009",
                  "4280585 95 17335909985057225366",
                  "46194498 28 18131358544181775044",
                  "5104073 3 18342730797861180705",
                  "59755656 215 18410009927624209383",
                  "633830 44 18335414621661918076",
                  "9709674 26 18410290358412086064"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5263, 10, -1 },
                  { 117, 10, -1 },
                  { 249, 10, -2 },
                  { 136, 10, -2 },
                  { 153, 10, -2 },
                  { 63, 10, -2 },
                  { 25, 10, -2 },
                  { -275, 10, -2 },
                  { -442, 10, -2 },
                  { -148, 10, -2 },
                  { -1, 10, -2 },
                  { 62, 10, -2 },
                  { -34, 10, -2 },
                  { 11, 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 { 1142394, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 283, 10, 0 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.68",
          "11 0.48",
          "12 0.28",
          "13 0.28",
          "14 0.14",
          "16 -0.28",
          "18 0.14",
          "19 -0.28",
          "2 -0.68",
          "21 0.45",
          "22 -0.29",
          "23 -0.14",
          "24 -0.3",
          "25 -0.14",
          "26 0.34",
          "27 0.54",
          "3 -0.57",
          "4 -0.68",
          "46 0.15",
          "47 0.4",
          "48 0.4",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "55 0.4"
        }
      },
      {
        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 { 32, 10, -1 }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "5 6 7 11 14 16 rings",
          "6 13 19 22 23 25 27 rings",
          "6 6 7 8 9 10 12 rings",
          "6 8 9 13 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}