PC-Compounds ::= {
  {
    id {
      id cid 22224700
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        15,
        22,
        12,
        16,
        6,
        12,
        29,
        7,
        9,
        7,
        11,
        13,
        9,
        12,
        26,
        27,
        15,
        11,
        14,
        16,
        28,
        14,
        30,
        31,
        18,
        17,
        19,
        20,
        21,
        32,
        23,
        33,
        24,
        34,
        22,
        35,
        36,
        25,
        37,
        25,
        38,
        39
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -49767, 10, -4 },
              { -26026, 10, -4 },
              { 37024, 10, -4 },
              { -9095, 10, -4 },
              { -22626, 10, -4 },
              { -2544, 10, -4 },
              { -8769, 10, -4 },
              { -25974, 10, -4 },
              { -30729, 10, -4 },
              { 18868, 10, -4 },
              { 11175, 10, -4 },
              { -20647, 10, -4 },
              { -784, 10, -4 },
              { 12902, 10, -4 },
              { -44947, 10, -4 },
              { 33074, 10, -4 },
              { 43442, 10, -4 },
              { -55656, 10, -4 },
              { 39625, 10, -4 },
              { 56937, 10, -4 },
              { -6798, 10, -3 },
              { -66222, 10, -4 },
              { 49303, 10, -4 },
              { 66616, 10, -4 },
              { 62798, 10, -4 },
              { -33922, 10, -4 },
              { -18104, 10, -4 },
              { 15975, 10, -4 },
              { -4343, 10, -4 },
              { -5354, 10, -4 },
              { 18713, 10, -4 },
              { -54972, 10, -4 },
              { 29229, 10, -4 },
              { 60184, 10, -4 },
              { -77645, 10, -4 },
              { -73814, 10, -4 },
              { 46335, 10, -4 },
              { 77126, 10, -4 },
              { 70335, 10, -4 }
            },
            y {
              { -18538, 10, -4 },
              { 31731, 10, -4 },
              { -12269, 10, -4 },
              { 16337, 10, -4 },
              { -8444, 10, -4 },
              { 4414, 10, -4 },
              { -6583, 10, -4 },
              { 15086, 10, -4 },
              { 109, 10, -3 },
              { -7226, 10, -4 },
              { 3813, 10, -4 },
              { 21683, 10, -4 },
              { -17619, 10, -4 },
              { -17914, 10, -4 },
              { -2411, 10, -4 },
              { -7559, 10, -4 },
              { -236, 10, -3 },
              { 5666, 10, -4 },
              { 3063, 10, -4 },
              { -2928, 10, -4 },
              { -1481, 10, -4 },
              { -14746, 10, -4 },
              { 7918, 10, -4 },
              { 1927, 10, -4 },
              { 735, 10, -3 },
              { 21363, 10, -4 },
              { 14851, 10, -4 },
              { 12193, 10, -4 },
              { 22034, 10, -4 },
              { -26311, 10, -4 },
              { -26641, 10, -4 },
              { 16208, 10, -4 },
              { 3685, 10, -4 },
              { -7099, 10, -4 },
              { 2885, 10, -4 },
              { -22391, 10, -4 },
              { 12143, 10, -4 },
              { 1486, 10, -4 },
              { 1113, 10, -3 }
            },
            z {
              { 1335, 10, -4 },
              { -10807, 10, -4 },
              { -20849, 10, -4 },
              { -11389, 10, -4 },
              { 283, 10, -4 },
              { -757, 10, -3 },
              { -1335, 10, -4 },
              { 6269, 10, -4 },
              { 3601, 10, -4 },
              { -6995, 10, -4 },
              { -10617, 10, -4 },
              { -614, 10, -3 },
              { 2209, 10, -4 },
              { -459, 10, -4 },
              { 4485, 10, -4 },
              { -10079, 10, -4 },
              { -657, 10, -4 },
              { 7625, 10, -4 },
              { 11614, 10, -4 },
              { -4135, 10, -4 },
              { 7446, 10, -4 },
              { 4174, 10, -4 },
              { 20408, 10, -4 },
              { 4657, 10, -4 },
              { 16929, 10, -4 },
              { 10362, 10, -4 },
              { 13903, 10, -4 },
              { -15658, 10, -4 },
              { -18348, 10, -4 },
              { 6912, 10, -4 },
              { 2402, 10, -4 },
              { 9945, 10, -4 },
              { 14684, 10, -4 },
              { -13629, 10, -4 },
              { 9598, 10, -4 },
              { 3311, 10, -4 },
              { 29964, 10, -4 },
              { 1952, 10, -4 },
              { 23776, 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 "01531F3C00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 885449, 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 { 4061, 10, -2 }
              },
              {
                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 18341325682826659560",
                  "10319926 262 18191291686055969298",
                  "106641 1 18113899407639483432",
                  "11315181 36 12685098076755257846",
                  "11578080 2 18198055868779485681",
                  "11796584 16 15213025963738217235",
                  "12166972 35 16805605901356789044",
                  "12236239 1 16877662349086711252",
                  "12403259 415 18271806774947750300",
                  "12596602 18 17240197738455879808",
                  "12730499 353 17775570827914094854",
                  "12838862 33 18336254692529232015",
                  "13140716 1 18043537319970304338",
                  "13402501 40 18273493494293336704",
                  "13533116 47 16081084883798880816",
                  "13540713 4 18120372055886768191",
                  "13668630 136 14923943444431324426",
                  "13685833 64 13117999993824106674",
                  "13782708 43 18270689649612296606",
                  "13862211 1 18186806906927978879",
                  "13914758 101 15068613856231102287",
                  "14028597 1 17022900104465517201",
                  "14933364 13 17489874842521420523",
                  "15183329 4 11458411436584058541",
                  "15188451 53 17385715890309510304",
                  "17349148 13 17530971280169411479",
                  "17834072 8 8358259241590652051",
                  "18785283 64 18128813238766671944",
                  "19319366 153 13973691589657487812",
                  "19377110 9 17967533437002979475",
                  "19784866 240 15140678059933587208",
                  "20645477 70 13479133497620401522",
                  "21033648 29 18058997420352088680",
                  "2132832 1 17385448717131304165",
                  "22079108 93 17988922284201390554",
                  "22224240 67 17989205958433764407",
                  "23402539 116 18408044026761960983",
                  "23559900 14 18193000305756269814",
                  "23569914 2 16911959307454523897",
                  "23845131 108 17547014022608824857",
                  "23929065 36 18187633670916296877",
                  "24771293 8 18341614862294574021",
                  "3004659 81 17822023033423201959",
                  "3383291 50 18263371446795756323",
                  "3411729 13 18044382862494507596",
                  "34797466 226 16486983894215785238",
                  "350125 39 18410295838954353740",
                  "3633792 109 14707202219148445885",
                  "392239 28 18272376381947636569",
                  "4058900 60 12678923207365032591",
                  "4072396 5 17748827414459005498",
                  "4325135 7 17346876775834782503",
                  "4340502 62 17775289373937609974",
                  "465052 167 15068621583035919674",
                  "469060 322 18262531303098237377",
                  "5104073 3 18267300924388277914",
                  "59682541 35 18341612676013360891",
                  "59755656 520 15697996340556880364",
                  "621550 34 18059861618878946430",
                  "7226269 152 17894629271126388299",
                  "7399639 24 18201440233545107574",
                  "8988823 20 15213022665662334246"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49664, 10, -2 },
                  { 1733, 10, -2 },
                  { 202, 10, -2 },
                  { 141, 10, -2 },
                  { 22, 10, -2 },
                  { 83, 10, -2 },
                  { 6, 10, -2 },
                  { -136, 10, -2 },
                  { 734, 10, -2 },
                  { -207, 10, -2 },
                  { -54, 10, -2 },
                  { 183, 10, -2 },
                  { 33, 10, -2 },
                  { 177, 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 { 1089602, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2671, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              16,
              9,
              25,
              24,
              17,
              14,
              18,
              13,
              11,
              5,
              10,
              22,
              21,
              23,
              20,
              12,
              6,
              19,
              15,
              8,
              2,
              4,
              1,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.08",
          "10 0.09",
          "11 -0.15",
          "12 0.57",
          "13 -0.15",
          "14 -0.15",
          "15 -0.05",
          "16 0.4",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.11",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "28 0.15",
          "29 0.37",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "5 -0.63",
          "6 0.12",
          "7 0.18",
          "8 0.12",
          "9 0.47"
        }
      },
      {
        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 { 34, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "5 1 15 18 21 22 rings",
          "6 17 19 20 23 24 25 rings",
          "6 6 7 10 11 13 14 rings",
          "7 4 5 6 7 8 9 12 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 11
    }
  }
}