PC-Compounds ::= {
  {
    id {
      id cid 68861911
    },
    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 {
        br,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        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,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        29,
        29,
        29
      },
      aid2 {
        28,
        20,
        27,
        21,
        29,
        7,
        13,
        14,
        13,
        18,
        16,
        18,
        8,
        9,
        30,
        10,
        31,
        32,
        11,
        33,
        34,
        12,
        35,
        36,
        12,
        37,
        38,
        39,
        40,
        15,
        41,
        42,
        43,
        16,
        17,
        19,
        20,
        44,
        22,
        21,
        45,
        21,
        23,
        24,
        25,
        46,
        26,
        47,
        28,
        48,
        28,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 78585, 10, -4 },
              { -41664, 10, -4 },
              { -25268, 10, -4 },
              { -10102, 10, -4 },
              { 10924, 10, -4 },
              { 13081, 10, -4 },
              { -15481, 10, -4 },
              { -30761, 10, -4 },
              { -9851, 10, -4 },
              { -36919, 10, -4 },
              { -16023, 10, -4 },
              { -31266, 10, -4 },
              { -2372, 10, -4 },
              { -12865, 10, -4 },
              { -8638, 10, -4 },
              { -237, 10, -4 },
              { -2255, 10, -3 },
              { 17937, 10, -4 },
              { -6145, 10, -4 },
              { -28186, 10, -4 },
              { -19971, 10, -4 },
              { 32206, 10, -4 },
              { 38636, 10, -4 },
              { 39602, 10, -4 },
              { 5246, 10, -3 },
              { 53426, 10, -4 },
              { -49349, 10, -4 },
              { 59855, 10, -4 },
              { -29066, 10, -4 },
              { -12554, 10, -4 },
              { -34467, 10, -4 },
              { -34732, 10, -4 },
              { 104, 10, -3 },
              { -11633, 10, -4 },
              { -34967, 10, -4 },
              { -47803, 10, -4 },
              { -12281, 10, -4 },
              { -12862, 10, -4 },
              { -35375, 10, -4 },
              { -34452, 10, -4 },
              { -19163, 10, -4 },
              { -17894, 10, -4 },
              { -3451, 10, -4 },
              { -28555, 10, -4 },
              { 134, 10, -4 },
              { 33032, 10, -4 },
              { 34768, 10, -4 },
              { 57316, 10, -4 },
              { 59044, 10, -4 },
              { -59831, 10, -4 },
              { -46828, 10, -4 },
              { -48677, 10, -4 },
              { -33166, 10, -4 },
              { -36762, 10, -4 },
              { -20363, 10, -4 }
            },
            y {
              { -2579, 10, -4 },
              { 23024, 10, -4 },
              { 44612, 10, -4 },
              { -16375, 10, -4 },
              { -7016, 10, -4 },
              { 16444, 10, -4 },
              { -24895, 10, -4 },
              { -2486, 10, -3 },
              { -39049, 10, -4 },
              { -3447, 10, -3 },
              { -48635, 10, -4 },
              { -48571, 10, -4 },
              { -5136, 10, -4 },
              { -19815, 10, -4 },
              { 7149, 10, -4 },
              { 17972, 10, -4 },
              { 8865, 10, -4 },
              { 4035, 10, -4 },
              { 3043, 10, -3 },
              { 21425, 10, -4 },
              { 32217, 10, -4 },
              { 248, 10, -3 },
              { 5508, 10, -4 },
              { -2054, 10, -4 },
              { 3999, 10, -4 },
              { -3562, 10, -4 },
              { 11429, 10, -4 },
              { -536, 10, -4 },
              { 47962, 10, -4 },
              { -21103, 10, -4 },
              { -27487, 10, -4 },
              { -14981, 10, -4 },
              { -38876, 10, -4 },
              { -43123, 10, -4 },
              { -30805, 10, -4 },
              { -34705, 10, -4 },
              { -58785, 10, -4 },
              { -4577, 10, -3 },
              { -55021, 10, -4 },
              { -52795, 10, -4 },
              { -28656, 10, -4 },
              { -11502, 10, -4 },
              { -21763, 10, -4 },
              { 5, 10, -2 },
              { 38999, 10, -4 },
              { 9024, 10, -4 },
              { -4431, 10, -4 },
              { 6394, 10, -4 },
              { -7099, 10, -4 },
              { 14569, 10, -4 },
              { 7455, 10, -4 },
              { 3876, 10, -4 },
              { 58098, 10, -4 },
              { 41092, 10, -4 },
              { 47737, 10, -4 }
            },
            z {
              { -3292, 10, -4 },
              { 3584, 10, -4 },
              { -2509, 10, -4 },
              { 8515, 10, -4 },
              { 4439, 10, -4 },
              { -621, 10, -4 },
              { -1872, 10, -4 },
              { -1078, 10, -4 },
              { -364, 10, -4 },
              { -11218, 10, -4 },
              { -10518, 10, -4 },
              { -9761, 10, -4 },
              { 5403, 10, -4 },
              { 22446, 10, -4 },
              { 3506, 10, -4 },
              { 418, 10, -4 },
              { 4566, 10, -4 },
              { 1446, 10, -4 },
              { -1552, 10, -4 },
              { 2548, 10, -4 },
              { -515, 10, -4 },
              { 332, 10, -4 },
              { -11671, 10, -4 },
              { 11255, 10, -4 },
              { -12752, 10, -4 },
              { 10175, 10, -4 },
              { 6759, 10, -4 },
              { -1828, 10, -4 },
              { -15842, 10, -4 },
              { -11765, 10, -4 },
              { 8885, 10, -4 },
              { -3435, 10, -4 },
              { -1688, 10, -4 },
              { 9651, 10, -4 },
              { -21374, 10, -4 },
              { -996, 10, -3 },
              { -8768, 10, -4 },
              { -20625, 10, -4 },
              { -17608, 10, -4 },
              { -151, 10, -4 },
              { 23726, 10, -4 },
              { 27507, 10, -4 },
              { 27705, 10, -4 },
              { 7729, 10, -4 },
              { -3947, 10, -4 },
              { -20303, 10, -4 },
              { 20702, 10, -4 },
              { -22177, 10, -4 },
              { 18783, 10, -4 },
              { 7216, 10, -4 },
              { 16649, 10, -4 },
              { -1133, 10, -4 },
              { -15792, 10, -4 },
              { -19501, 10, -4 },
              { -22478, 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 "041ABFD700000003"
              },
              {
                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 { 1212147, 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 { 45851, 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 {
                  "10050765 1 18268992158683897688",
                  "10411042 1 18122906696524704067",
                  "10483366 6 18340758330484819735",
                  "10940486 97 18334863818541356668",
                  "11227688 84 17253173315799031666",
                  "11297010 23 17397249547904621204",
                  "11578080 2 17702378644696623296",
                  "11796584 16 18270967831171796214",
                  "12160290 23 18193869030957247464",
                  "12236239 1 17604717651881763096",
                  "12553582 1 18120101838441794538",
                  "12597179 24 18059299755473305126",
                  "12788726 201 18334004021427218178",
                  "13004483 165 18125994116727800926",
                  "13008946 119 18056190276851179696",
                  "13140716 1 18263088866998892360",
                  "13690498 29 18338813320168529340",
                  "13757389 114 18335992956716357900",
                  "13782708 43 17774728666790683806",
                  "138480 1 16682598785534680327",
                  "13899415 180 17982156022524637422",
                  "13911987 19 18263913359529350093",
                  "140371 6 17472414829869227993",
                  "14508225 48 18196083572013853975",
                  "14659021 117 18265605658263695962",
                  "14674994 50 18201730595225936851",
                  "14790565 3 18195812860062332361",
                  "14844126 61 18409171034495910314",
                  "14866123 147 18341334478635318923",
                  "15042514 8 18410296947250477899",
                  "15131766 46 15215590098359232838",
                  "15230672 131 18193562156642019006",
                  "15250474 111 18334564730215092218",
                  "15439362 3 17689433785112649500",
                  "15927050 60 18268427936824278662",
                  "16087824 20 18410011032158596469",
                  "17539 30 18411695530014235860",
                  "17980427 23 17241907388357975181",
                  "20511986 3 17676199144481075064",
                  "21033648 29 18198327486569271504",
                  "21133410 171 17474332224210761250",
                  "2132832 1 18042684082532224516",
                  "21703447 108 18125147489064710280",
                  "23536364 44 18194097798602009631",
                  "23559900 14 17693085679882986803",
                  "23598288 3 18189917467729252718",
                  "23929065 36 18266718321186970456",
                  "24771750 20 17688327689056993852",
                  "255183 313 18270702912491691331",
                  "255183 451 17550957317634235335",
                  "3027735 51 18273214213702743670",
                  "3103668 31 18336534006973791855",
                  "38695281 34 18050562937352361631",
                  "4017518 198 17980471266586364558",
                  "4280585 95 18124588945341857550",
                  "4409770 3 18410007728400305263",
                  "463206 1 17974562804336007346",
                  "5080951 261 17987778779445187014",
                  "508706 21 18271818916979117430",
                  "5171179 24 18056476381823474336",
                  "5486654 2 18339924809996591001",
                  "5969126 39 18268706281211993908",
                  "59755656 520 18337388236807812302",
                  "613672 6 17904750434579800530",
                  "6669772 16 18055919792331340647",
                  "6700243 42 17769414735276889436",
                  "70251023 43 17689156029672855195",
                  "7471813 234 18119528988719897142"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57607, 10, -2 },
                  { 1228, 10, -2 },
                  { 658, 10, -2 },
                  { 126, 10, -2 },
                  { 2844, 10, -2 },
                  { 145, 10, -2 },
                  { -15, 10, -2 },
                  { 112, 10, -2 },
                  { 168, 10, -2 },
                  { -1386, 10, -2 },
                  { 313, 10, -2 },
                  { -1, 10, -1 },
                  { 36, 10, -2 },
                  { -84, 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 { 1233475, 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 { 3287, 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 {
              3,
              11,
              12,
              1,
              15,
              13,
              16,
              6,
              9,
              21,
              2,
              4,
              19,
              17,
              22,
              14,
              10,
              5,
              23,
              8,
              20,
              18,
              7
            }
          }
        }
      }
    },
    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 -0.11",
          "13 0.41",
          "14 0.37",
          "16 0.31",
          "17 -0.15",
          "18 0.62",
          "19 -0.15",
          "2 -0.36",
          "20 0.08",
          "21 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 0.11",
          "29 0.28",
          "3 -0.36",
          "4 -0.84",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 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 { 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 {
          "9",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 4 5 13 cation",
          "3 5 6 18 cation",
          "6 15 16 17 19 20 21 rings",
          "6 22 23 24 25 26 28 rings",
          "6 5 6 13 15 16 18 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}