PC-Compounds ::= {
  {
    id {
      id cid 60194011
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        27
      },
      aid2 {
        14,
        22,
        51,
        26,
        27,
        8,
        9,
        14,
        11,
        13,
        35,
        12,
        19,
        41,
        8,
        9,
        10,
        11,
        28,
        29,
        30,
        31,
        12,
        16,
        32,
        33,
        13,
        22,
        34,
        15,
        17,
        18,
        36,
        19,
        23,
        20,
        37,
        38,
        21,
        39,
        40,
        24,
        21,
        42,
        43,
        44,
        45,
        46,
        47,
        25,
        48,
        26,
        49,
        26,
        50,
        52,
        53,
        54
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 5,
        top 12,
        bottom 22,
        below 34,
        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
        },
        conformers {
          {
            x {
              { -36142, 10, -4 },
              { 52495, 10, -4 },
              { 21343, 10, -4 },
              { -19653, 10, -4 },
              { 17855, 10, -4 },
              { 32165, 10, -4 },
              { -181, 10, -4 },
              { -8772, 10, -4 },
              { -12877, 10, -4 },
              { 11172, 10, -4 },
              { 5478, 10, -4 },
              { 24239, 10, -4 },
              { 28939, 10, -4 },
              { -3204, 10, -3 },
              { -40507, 10, -4 },
              { 10912, 10, -4 },
              { -55356, 10, -4 },
              { -3846, 10, -3 },
              { 24322, 10, -4 },
              { -60084, 10, -4 },
              { -5233, 10, -3 },
              { 40563, 10, -4 },
              { 916, 10, -4 },
              { 28136, 10, -4 },
              { 4611, 10, -4 },
              { 18019, 10, -4 },
              { 35238, 10, -4 },
              { -5706, 10, -4 },
              { -11032, 10, -4 },
              { -17165, 10, -4 },
              { -12458, 10, -4 },
              { -1857, 10, -4 },
              { 7461, 10, -4 },
              { 32067, 10, -4 },
              { 16036, 10, -4 },
              { -38144, 10, -4 },
              { -57506, 10, -4 },
              { -60684, 10, -4 },
              { -33856, 10, -4 },
              { -32021, 10, -4 },
              { 42271, 10, -4 },
              { -57435, 10, -4 },
              { -70903, 10, -4 },
              { -56934, 10, -4 },
              { -52018, 10, -4 },
              { 41809, 10, -4 },
              { 39278, 10, -4 },
              { -9572, 10, -4 },
              { 38723, 10, -4 },
              { -3151, 10, -4 },
              { 59761, 10, -4 },
              { 36053, 10, -4 },
              { 3994, 10, -3 },
              { 40438, 10, -4 }
            },
            y {
              { 8643, 10, -4 },
              { 24074, 10, -4 },
              { -4695, 10, -3 },
              { 13122, 10, -4 },
              { 35105, 10, -4 },
              { 586, 10, -4 },
              { 18116, 10, -4 },
              { 18515, 10, -4 },
              { 14082, 10, -4 },
              { 7436, 10, -4 },
              { 31791, 10, -4 },
              { 1172, 10, -3 },
              { 25883, 10, -4 },
              { 8701, 10, -4 },
              { 3721, 10, -4 },
              { -6665, 10, -4 },
              { 5656, 10, -4 },
              { -11345, 10, -4 },
              { -10737, 10, -4 },
              { -7988, 10, -4 },
              { -176, 10, -2 },
              { 28796, 10, -4 },
              { -16552, 10, -4 },
              { -24179, 10, -4 },
              { -30024, 10, -4 },
              { -33761, 10, -4 },
              { -50146, 10, -4 },
              { 11904, 10, -4 },
              { 28446, 10, -4 },
              { 21857, 10, -4 },
              { 4687, 10, -4 },
              { 39744, 10, -4 },
              { 31779, 10, -4 },
              { 27803, 10, -4 },
              { 34836, 10, -4 },
              { 9214, 10, -4 },
              { 13548, 10, -4 },
              { 8228, 10, -4 },
              { -13596, 10, -4 },
              { -15605, 10, -4 },
              { 6, 10, -2 },
              { -9488, 10, -4 },
              { -9222, 10, -4 },
              { -18123, 10, -4 },
              { -2773, 10, -3 },
              { 39584, 10, -4 },
              { 24064, 10, -4 },
              { -13879, 10, -4 },
              { -2645, 10, -3 },
              { -37596, 10, -4 },
              { 26033, 10, -4 },
              { -61038, 10, -4 },
              { -47277, 10, -4 },
              { -45938, 10, -4 }
            },
            z {
              { -17736, 10, -4 },
              { -323, 10, -4 },
              { -1836, 10, -4 },
              { -2396, 10, -4 },
              { -205, 10, -4 },
              { 1917, 10, -4 },
              { 2563, 10, -4 },
              { -10317, 10, -4 },
              { 10381, 10, -4 },
              { 2046, 10, -4 },
              { 7069, 10, -4 },
              { 2245, 10, -4 },
              { 3185, 10, -4 },
              { -6141, 10, -4 },
              { 5172, 10, -4 },
              { 94, 10, -3 },
              { 2056, 10, -4 },
              { 7115, 10, -4 },
              { 94, 10, -3 },
              { -2753, 10, -4 },
              { 6074, 10, -4 },
              { -6288, 10, -4 },
              { -108, 10, -4 },
              { 47, 10, -4 },
              { -1025, 10, -4 },
              { -933, 10, -4 },
              { -169, 10, -3 },
              { -18476, 10, -4 },
              { -14316, 10, -4 },
              { 16791, 10, -4 },
              { 15945, 10, -4 },
              { 5296, 10, -4 },
              { 17867, 10, -4 },
              { 13532, 10, -4 },
              { -1024, 10, -3 },
              { 14348, 10, -4 },
              { -5216, 10, -4 },
              { 11302, 10, -4 },
              { 16792, 10, -4 },
              { -654, 10, -4 },
              { 2127, 10, -4 },
              { -13283, 10, -4 },
              { -1729, 10, -4 },
              { 16013, 10, -4 },
              { 196, 10, -3 },
              { -7775, 10, -4 },
              { -1609, 10, -3 },
              { -262, 10, -4 },
              { 137, 10, -4 },
              { -1828, 10, -4 },
              { -6482, 10, -4 },
              { -2472, 10, -4 },
              { 7778, 10, -4 },
              { -10364, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03967CDB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 664243, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 66154, 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 {
                  "10074138 170 17477171278927615184",
                  "10411042 1 18050851017989650530",
                  "10622 236 17772723114542576383",
                  "10940486 97 16318956192833000438",
                  "1100329 8 18053100915480795128",
                  "11014199 57 17908426853253694642",
                  "11056379 131 16827286836771184694",
                  "11135926 11 18410851075098668549",
                  "11136131 41 18262507195842560898",
                  "11421498 54 17346334707864681433",
                  "114674 6 18261112959110744819",
                  "11488393 25 18335428945567982154",
                  "11719270 70 18338790208459152424",
                  "12107183 9 17910967842480815513",
                  "12553582 1 17688868636130503067",
                  "12969540 37 18263082115489715750",
                  "13009979 54 17629765565352944842",
                  "13140716 1 18198332055965132664",
                  "13257819 37 18044958976358595884",
                  "13402501 40 18261675995047336195",
                  "13533116 47 18342736326465135337",
                  "13692114 37 17910099549530994338",
                  "138480 1 18339081467123501738",
                  "13911987 19 18119828029628558580",
                  "14659021 117 17039782868823027634",
                  "14790565 3 18121787393676870772",
                  "14844126 61 17038389791700506162",
                  "14863182 85 18335710493548716916",
                  "14866123 147 18051690242357309194",
                  "15352361 1 18194683666369195699",
                  "15927050 60 18269838782146785502",
                  "16728300 4 17607209170973455136",
                  "17138139 8 17342077545271870887",
                  "17492 89 18267864986923013619",
                  "18681886 176 18045781457710812768",
                  "19319366 153 18199744906974218885",
                  "19591789 44 18050569839380747520",
                  "20028762 73 18056757856404532886",
                  "20101258 96 17763756390394227170",
                  "20645477 70 18335133202947322977",
                  "20775438 99 17614238270646438621",
                  "20775530 9 18118966876095869643",
                  "21133410 32 16303226871179822906",
                  "21197605 99 17976827802779092827",
                  "21344244 181 17986978386720117422",
                  "21781051 124 18043263525223248872",
                  "221490 88 18337391513477806623",
                  "22956985 138 18336261224721263642",
                  "23559900 14 18192986028873390675",
                  "3178227 256 18265906941113001065",
                  "3421961 26 18340204094571012163",
                  "350125 39 18409449215538601056",
                  "3737641 26 18340496590476073709",
                  "4280585 95 17903629679658526386",
                  "484989 97 18264506121003473846",
                  "5265222 85 17976269246060198684",
                  "5309563 4 18124313809795132039",
                  "613672 6 17905304252899824547",
                  "6433294 58 18409730673114253819",
                  "6442390 28 18122907791788213676",
                  "6669772 16 18342182215316922470",
                  "6679774 75 18188755263392591410",
                  "9709674 26 18264482893724962813",
                  "9777508 108 17333362901382067328"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5231, 10, -1 },
                  { 103, 10, -1 },
                  { 566, 10, -2 },
                  { 88, 10, -2 },
                  { 1348, 10, -2 },
                  { 554, 10, -2 },
                  { -14, 10, -2 },
                  { 102, 10, -2 },
                  { -25, 10, -2 },
                  { -934, 10, -2 },
                  { -19, 10, -2 },
                  { 59, 10, -2 },
                  { -3, 10, -1 },
                  { 49, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 114572, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2863, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              9,
              3,
              6,
              5,
              8,
              7,
              4,
              10,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "28",
          "1 -0.57",
          "10 -0.16",
          "11 0.27",
          "12 -0.33",
          "13 0.45",
          "14 0.57",
          "15 0.06",
          "19 -0.15",
          "2 -0.68",
          "22 0.28",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 0.28",
          "3 -0.36",
          "35 0.36",
          "4 -0.51",
          "41 0.27",
          "48 0.15",
          "49 0.15",
          "5 -0.9",
          "50 0.15",
          "51 0.4",
          "6 0.03",
          "7 0.16",
          "8 0.22",
          "9 0.22"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 62, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "4 4 7 8 9 rings",
          "5 15 17 18 20 21 rings",
          "5 6 10 12 16 19 rings",
          "6 16 19 23 24 25 26 rings",
          "6 5 7 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}