PC-Compounds ::= {
  {
    id {
      id cid 52109699
    },
    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,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31
      },
      aid2 {
        30,
        31,
        7,
        8,
        17,
        13,
        14,
        18,
        15,
        16,
        20,
        17,
        18,
        18,
        21,
        9,
        32,
        33,
        10,
        34,
        35,
        11,
        36,
        37,
        12,
        38,
        39,
        12,
        40,
        41,
        42,
        43,
        15,
        44,
        45,
        16,
        46,
        47,
        48,
        49,
        50,
        51,
        19,
        21,
        22,
        23,
        24,
        25,
        26,
        52,
        28,
        53,
        29,
        54,
        27,
        55,
        27,
        56,
        57,
        30,
        58,
        30,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 8482, 10, -3 },
              { -41337, 10, -4 },
              { 1142, 10, -4 },
              { 2974, 10, -3 },
              { -20003, 10, -4 },
              { -17282, 10, -4 },
              { -49059, 10, -4 },
              { -40738, 10, -4 },
              { -4025, 10, -3 },
              { -3011, 10, -3 },
              { -28891, 10, -4 },
              { -31973, 10, -4 },
              { 10042, 10, -4 },
              { 7218, 10, -4 },
              { 23406, 10, -4 },
              { 21097, 10, -4 },
              { -33323, 10, -4 },
              { -12693, 10, -4 },
              { -39331, 10, -4 },
              { 43574, 10, -4 },
              { -30632, 10, -4 },
              { -53274, 10, -4 },
              { 49936, 10, -4 },
              { 51073, 10, -4 },
              { -36276, 10, -4 },
              { -58642, 10, -4 },
              { -5013, 10, -3 },
              { 63797, 10, -4 },
              { 64934, 10, -4 },
              { 71295, 10, -4 },
              { 91869, 10, -4 },
              { -54427, 10, -4 },
              { -5685, 10, -3 },
              { -50523, 10, -4 },
              { -38537, 10, -4 },
              { -35797, 10, -4 },
              { -46736, 10, -4 },
              { -30455, 10, -4 },
              { -20094, 10, -4 },
              { -19912, 10, -4 },
              { -26242, 10, -4 },
              { -42031, 10, -4 },
              { -24967, 10, -4 },
              { 11678, 10, -4 },
              { 569, 10, -3 },
              { 1178, 10, -4 },
              { 7912, 10, -4 },
              { 29794, 10, -4 },
              { 21809, 10, -4 },
              { 25321, 10, -4 },
              { 20208, 10, -4 },
              { -6025, 10, -3 },
              { 44408, 10, -4 },
              { 46403, 10, -4 },
              { -29831, 10, -4 },
              { -69404, 10, -4 },
              { -54239, 10, -4 },
              { 68704, 10, -4 },
              { 70143, 10, -4 },
              { 88979, 10, -4 },
              { 90811, 10, -4 },
              { 102501, 10, -4 }
            },
            y {
              { -3427, 10, -4 },
              { -13048, 10, -4 },
              { 6037, 10, -4 },
              { 2788, 10, -4 },
              { -3625, 10, -4 },
              { 20262, 10, -4 },
              { -1793, 10, -3 },
              { -22295, 10, -4 },
              { -24984, 10, -4 },
              { -33074, 10, -4 },
              { -33698, 10, -4 },
              { -41421, 10, -4 },
              { 17614, 10, -4 },
              { -7241, 10, -4 },
              { 13777, 10, -4 },
              { -65, 10, -2 },
              { -1669, 10, -4 },
              { 7609, 10, -4 },
              { 10861, 10, -4 },
              { 1214, 10, -4 },
              { 21859, 10, -4 },
              { 12651, 10, -4 },
              { -4547, 10, -4 },
              { 5413, 10, -4 },
              { 34565, 10, -4 },
              { 2546, 10, -3 },
              { 36426, 10, -4 },
              { -6109, 10, -4 },
              { 3854, 10, -4 },
              { -1908, 10, -4 },
              { 1086, 10, -4 },
              { -9848, 10, -4 },
              { -24874, 10, -4 },
              { -26987, 10, -4 },
              { -16722, 10, -4 },
              { -17486, 10, -4 },
              { -31133, 10, -4 },
              { -39843, 10, -4 },
              { -28626, 10, -4 },
              { -27574, 10, -4 },
              { -40911, 10, -4 },
              { -45759, 10, -4 },
              { -49848, 10, -4 },
              { 21628, 10, -4 },
              { 25615, 10, -4 },
              { -14059, 10, -4 },
              { -11521, 10, -4 },
              { 22696, 10, -4 },
              { 10766, 10, -4 },
              { -16626, 10, -4 },
              { -3208, 10, -4 },
              { 4394, 10, -4 },
              { -7782, 10, -4 },
              { 9797, 10, -4 },
              { 43314, 10, -4 },
              { 26893, 10, -4 },
              { 46461, 10, -4 },
              { -10572, 10, -4 },
              { 7301, 10, -4 },
              { -4554, 10, -4 },
              { 11898, 10, -4 },
              { -888, 10, -4 }
            },
            z {
              { 1258, 10, -4 },
              { 2756, 10, -4 },
              { 1217, 10, -4 },
              { 1224, 10, -4 },
              { 2009, 10, -4 },
              { 377, 10, -4 },
              { -8703, 10, -4 },
              { 14123, 10, -4 },
              { -19005, 10, -4 },
              { 12057, 10, -4 },
              { -13526, 10, -4 },
              { -681, 10, -4 },
              { 349, 10, -4 },
              { 2081, 10, -4 },
              { -6064, 10, -4 },
              { 8506, 10, -4 },
              { 1945, 10, -4 },
              { 1209, 10, -4 },
              { 1128, 10, -4 },
              { 1227, 10, -4 },
              { 338, 10, -4 },
              { 1081, 10, -4 },
              { 12222, 10, -4 },
              { -9759, 10, -4 },
              { -493, 10, -4 },
              { 241, 10, -4 },
              { -546, 10, -4 },
              { 12233, 10, -4 },
              { -975, 10, -3 },
              { 1246, 10, -4 },
              { -10299, 10, -4 },
              { -13781, 10, -4 },
              { -5311, 10, -4 },
              { 15728, 10, -4 },
              { 23314, 10, -4 },
              { -25672, 10, -4 },
              { -25373, 10, -4 },
              { 20684, 10, -4 },
              { 12087, 10, -4 },
              { -12072, 10, -4 },
              { -21366, 10, -4 },
              { -1057, 10, -4 },
              { -93, 10, -4 },
              { 10425, 10, -4 },
              { -5756, 10, -4 },
              { 8182, 10, -4 },
              { -7995, 10, -4 },
              { -6052, 10, -4 },
              { -16493, 10, -4 },
              { 8497, 10, -4 },
              { 18934, 10, -4 },
              { 2076, 10, -4 },
              { 20999, 10, -4 },
              { -18537, 10, -4 },
              { -1114, 10, -4 },
              { 293, 10, -4 },
              { -1182, 10, -4 },
              { 20839, 10, -4 },
              { -18617, 10, -4 },
              { -19232, 10, -4 },
              { -11692, 10, -4 },
              { -8575, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031B218300000001"
              },
              {
                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 { 1362138, 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 { 40631, 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 {
                  "10165383 225 18201441317058891321",
                  "10290309 65 17977380538936033693",
                  "10299344 5 17968098591118934472",
                  "10319926 262 18341038684158236960",
                  "10411042 1 18049445035598589491",
                  "10677351 14 18059856208043105612",
                  "10940486 97 18334297590894723165",
                  "11135926 11 16950558862186604618",
                  "11227688 84 17543638981477769023",
                  "11315181 36 17894633677187794865",
                  "11524674 6 17418092122396208583",
                  "11545043 162 18131627906955156480",
                  "12236239 1 17967535640617140280",
                  "12616971 3 17312830363836700948",
                  "12788726 201 18337940265160949715",
                  "13782708 43 17988922327684138346",
                  "14279260 333 18186517713874458666",
                  "14844126 61 18410012169823978395",
                  "14856354 85 18409451396775235407",
                  "15021287 119 17240490195131385556",
                  "15131766 46 15721395133675966197",
                  "15183329 4 17458058283839877914",
                  "15230672 131 18266740182618440478",
                  "15250474 111 18187916283953553930",
                  "15439362 3 17908988708291122925",
                  "15484559 13 14574577743695266652",
                  "15510794 2 17988642970637650478",
                  "1577012 14 18040997320315826688",
                  "16087824 20 18411132512940113925",
                  "16989713 51 17917144026183547182",
                  "16992828 155 17604984810983871869",
                  "17093844 174 18272647952518648760",
                  "18927931 339 18339926012529281703",
                  "19311894 1 18050564350503402898",
                  "20511986 3 17895463748321834656",
                  "20771845 165 18125165922674110533",
                  "21133410 171 17330775600420393307",
                  "21236236 1 18409166618921253083",
                  "2303208 19 17632865239625335422",
                  "23081809 10 18040433283614444608",
                  "23516275 137 17972897868742443618",
                  "23522609 53 17677637314375151988",
                  "23559900 14 18338228396735998153",
                  "249057 3 18408885131540208093",
                  "335352 9 18408600345328322173",
                  "335507 130 18334022713720520986",
                  "3383291 50 18413106187213464147",
                  "3610482 184 17968958455907570982",
                  "397830 11 17631437025528761920",
                  "4073 2 18260274019128058970",
                  "4403749 210 17988348369697583638",
                  "44389302 135 18190168003455682082",
                  "44802255 64 17313093113367794535",
                  "4625314 4 18412830167082258588",
                  "484985 159 18338786927611099503",
                  "4918590 53 16845285077665739082",
                  "49967989 163 18189067533137431898",
                  "504579 68 18187079572879156758",
                  "508706 21 18272376398974934199",
                  "5104073 3 18340490066136415448",
                  "5171179 24 17985818457392132769",
                  "531348 171 18413670201385111139",
                  "5364581 5 18127394860150500456",
                  "559249 180 18409445882406420611",
                  "57527293 21 17629490967066994791",
                  "58083652 198 15267334116469306906",
                  "58260988 114 16443646687253382489",
                  "58902169 19 17967258590036714492",
                  "6669772 16 18126850400721773895",
                  "6691757 9 18342181034153904073",
                  "68570916 9 18334858364201785724",
                  "9831232 110 18130799915630384510",
                  "9896288 288 18335991900428423995",
                  "99344 41 18336546033035726874"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60719, 10, -2 },
                  { 209, 10, -1 },
                  { 418, 10, -2 },
                  { 118, 10, -2 },
                  { 513, 10, -1 },
                  { 148, 10, -2 },
                  { 14, 10, -2 },
                  { -18, 10, -1 },
                  { 241, 10, -2 },
                  { -1183, 10, -2 },
                  { 36, 10, -2 },
                  { 14, 10, -2 },
                  { 89, 10, -2 },
                  { -108, 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 { 1312987, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3296, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              25,
              13,
              2,
              5,
              10,
              3,
              24,
              4,
              14,
              22,
              18,
              12,
              26,
              21,
              17,
              23,
              7,
              8,
              15,
              16,
              19,
              9,
              20,
              6
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.36",
          "13 0.37",
          "14 0.37",
          "15 0.37",
          "16 0.37",
          "17 0.41",
          "18 0.72",
          "2 -0.84",
          "20 0.1",
          "21 0.31",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.84",
          "30 0.08",
          "31 0.28",
          "4 -0.84",
          "5 -0.62",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.62",
          "7 0.37",
          "8 0.37"
        }
      },
      {
        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 { 66, 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 {
          "8",
          "1 1 acceptor",
          "1 4 cation",
          "4 3 5 6 18 cation",
          "6 19 21 22 25 26 27 rings",
          "6 20 23 24 28 29 30 rings",
          "6 3 4 13 14 15 16 rings",
          "6 5 6 17 18 19 21 rings",
          "7 2 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 1
    }
  }
}