PC-Compounds ::= {
  {
    id {
      id cid 52108553
    },
    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
      },
      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,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        13,
        27,
        7,
        8,
        11,
        9,
        10,
        12,
        12,
        15,
        12,
        17,
        15,
        25,
        26,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        13,
        14,
        18,
        19,
        36,
        16,
        17,
        21,
        22,
        20,
        37,
        20,
        38,
        39,
        23,
        40,
        24,
        41,
        24,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 43937, 10, -4 },
              { 27818, 10, -4 },
              { -894, 10, -4 },
              { -21293, 10, -4 },
              { -20226, 10, -4 },
              { -42013, 10, -4 },
              { 19478, 10, -4 },
              { 21122, 10, -4 },
              { 6072, 10, -4 },
              { 7176, 10, -4 },
              { 41708, 10, -4 },
              { -14784, 10, -4 },
              { 49608, 10, -4 },
              { 47712, 10, -4 },
              { -34695, 10, -4 },
              { -41542, 10, -4 },
              { -33634, 10, -4 },
              { 63512, 10, -4 },
              { 61617, 10, -4 },
              { 69517, 10, -4 },
              { -55553, 10, -4 },
              { -40131, 10, -4 },
              { -61783, 10, -4 },
              { -5406, 10, -3 },
              { -46399, 10, -4 },
              { -45069, 10, -4 },
              { 52799, 10, -4 },
              { 17761, 10, -4 },
              { 24413, 10, -4 },
              { 20083, 10, -4 },
              { 26699, 10, -4 },
              { 7647, 10, -4 },
              { 206, 10, -4 },
              { 7947, 10, -4 },
              { 2598, 10, -4 },
              { 41874, 10, -4 },
              { 70293, 10, -4 },
              { 66297, 10, -4 },
              { 80344, 10, -4 },
              { -61852, 10, -4 },
              { -34314, 10, -4 },
              { -72601, 10, -4 },
              { -58843, 10, -4 },
              { -38004, 10, -4 },
              { -54108, 10, -4 },
              { -50572, 10, -4 },
              { -48345, 10, -4 },
              { -36202, 10, -4 },
              { -53078, 10, -4 },
              { 58996, 10, -4 },
              { 58755, 10, -4 },
              { 46592, 10, -4 }
            },
            y {
              { -13613, 10, -4 },
              { 2341, 10, -4 },
              { 696, 10, -4 },
              { 11076, 10, -4 },
              { -12035, 10, -4 },
              { 21413, 10, -4 },
              { 13971, 10, -4 },
              { -10151, 10, -4 },
              { 13155, 10, -4 },
              { -10904, 10, -4 },
              { 3137, 10, -4 },
              { -101, 10, -4 },
              { -4857, 10, -4 },
              { 12032, 10, -4 },
              { 9874, 10, -4 },
              { -187, 10, -3 },
              { -12889, 10, -4 },
              { -3958, 10, -4 },
              { 12934, 10, -4 },
              { 4939, 10, -4 },
              { -2879, 10, -4 },
              { -24819, 10, -4 },
              { -14922, 10, -4 },
              { -25903, 10, -4 },
              { 30839, 10, -4 },
              { 23866, 10, -4 },
              { -21371, 10, -4 },
              { 14488, 10, -4 },
              { 23265, 10, -4 },
              { -1079, 10, -3 },
              { -18876, 10, -4 },
              { 13687, 10, -4 },
              { 21938, 10, -4 },
              { -11304, 10, -4 },
              { -20285, 10, -4 },
              { 18289, 10, -4 },
              { -9836, 10, -4 },
              { 19832, 10, -4 },
              { 5643, 10, -4 },
              { 5514, 10, -4 },
              { -33561, 10, -4 },
              { -15745, 10, -4 },
              { -35342, 10, -4 },
              { 33895, 10, -4 },
              { 26414, 10, -4 },
              { 39924, 10, -4 },
              { 14703, 10, -4 },
              { 27645, 10, -4 },
              { 31243, 10, -4 },
              { -28038, 10, -4 },
              { -15069, 10, -4 },
              { -27764, 10, -4 }
            },
            z {
              { 13586, 10, -4 },
              { -2903, 10, -4 },
              { -1778, 10, -4 },
              { 238, 10, -3 },
              { -4364, 10, -4 },
              { 6573, 10, -4 },
              { -593, 10, -3 },
              { 716, 10, -4 },
              { 1422, 10, -4 },
              { -556, 10, -3 },
              { -3448, 10, -4 },
              { -1229, 10, -4 },
              { 4812, 10, -4 },
              { -12357, 10, -4 },
              { 281, 10, -3 },
              { -187, 10, -4 },
              { -3831, 10, -4 },
              { 4164, 10, -4 },
              { -13006, 10, -4 },
              { -4745, 10, -4 },
              { 334, 10, -4 },
              { -6903, 10, -4 },
              { -2786, 10, -4 },
              { -6408, 10, -4 },
              { -3477, 10, -4 },
              { 20491, 10, -4 },
              { 21625, 10, -4 },
              { -16754, 10, -4 },
              { -2827, 10, -4 },
              { 11617, 10, -4 },
              { -2906, 10, -4 },
              { 12265, 10, -4 },
              { -1525, 10, -4 },
              { -16495, 10, -4 },
              { -2202, 10, -4 },
              { -19052, 10, -4 },
              { 10252, 10, -4 },
              { -19969, 10, -4 },
              { -5267, 10, -4 },
              { 3149, 10, -4 },
              { -9768, 10, -4 },
              { -239, 10, -3 },
              { -8858, 10, -4 },
              { -9819, 10, -4 },
              { -9869, 10, -4 },
              { 993, 10, -4 },
              { 25522, 10, -4 },
              { 25685, 10, -4 },
              { 21654, 10, -4 },
              { 15531, 10, -4 },
              { 28317, 10, -4 },
              { 27991, 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 "031B1D0900000001"
              },
              {
                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 { 13671, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35554, 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 {
                  "10 15 18336558123015120777",
                  "10299344 5 18334577966343721574",
                  "10319926 262 17988634203517337659",
                  "10411042 1 17983012543322572831",
                  "10595046 47 18334012826252053620",
                  "10912923 1 18334576837014943826",
                  "11059845 2 17622996907891100936",
                  "11101153 10 18265336286231077501",
                  "11315181 36 18410858789165906485",
                  "11524674 6 16056604295956004007",
                  "11545043 162 17775564255922782264",
                  "11963148 33 18272082851030466174",
                  "12107183 9 17903068941486161986",
                  "12166972 35 18337393845756285988",
                  "12236239 1 18333449850222977382",
                  "12403259 415 16845572024061408594",
                  "12616971 3 18041560239687525266",
                  "13073987 5 18408037425090966504",
                  "13533116 47 18040990748673368874",
                  "13631057 29 18271524290870243103",
                  "13782708 43 17203603826113219230",
                  "13785724 45 17758673344388156554",
                  "14068700 675 18271240651298347053",
                  "14251764 18 18408044021801991476",
                  "14341114 328 18408884010368835226",
                  "14347332 77 18339636837060779111",
                  "14856354 85 18341899653339602039",
                  "15183329 4 18409449193404206390",
                  "15250474 111 18334566954280196626",
                  "15419008 47 16702023084284142712",
                  "1577012 14 18335141969080971572",
                  "16990350 14 16833776188399764569",
                  "17844677 252 18202005477238080320",
                  "17857418 61 18334572460169222290",
                  "18681886 176 18201441432737735972",
                  "18927931 339 18059575832482986327",
                  "19377110 9 18408046208009112163",
                  "19427546 20 18410575098518730477",
                  "20511986 3 18335410254054958192",
                  "21033648 29 16487248850901211138",
                  "21065198 48 18334011679390472338",
                  "21130935 74 18342174441484690650",
                  "21236236 1 18413392038223266085",
                  "21267235 1 18341056332373982487",
                  "220451 1 18334863792523080248",
                  "22061861 79 16081082667290054282",
                  "2303208 19 16558757818970668726",
                  "23081809 10 18186804682140006060",
                  "23522609 53 18190205458583510092",
                  "23559900 14 18198615730635453513",
                  "23569943 247 16806994451963420842",
                  "24771293 8 18261396698258192860",
                  "249057 25 18187936117764230932",
                  "25147074 1 18335140886131852641",
                  "3004659 81 18334295371103155326",
                  "335352 9 18342454864494568173",
                  "34797466 226 17203054088207044372",
                  "350125 39 18341614841294224861",
                  "3633792 109 17458332044971201879",
                  "3663271 9 18409164407572193722",
                  "397830 11 15840411774003923022",
                  "4015057 19 17458915936615731880",
                  "4073 2 17749677410573351602",
                  "4214541 1 18413953884428328877",
                  "4325135 7 18408887360195289614",
                  "497634 4 18333446564973845141",
                  "5104073 3 18411417306407046032",
                  "531348 171 17750501915439733967",
                  "6327066 14 18191584139323380309",
                  "67856867 119 18337673147437067701"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52487, 10, -2 },
                  { 1891, 10, -2 },
                  { 272, 10, -2 },
                  { 126, 10, -2 },
                  { 1245, 10, -2 },
                  { 47, 10, -2 },
                  { 63, 10, -2 },
                  { -171, 10, -2 },
                  { 18, 10, -2 },
                  { -443, 10, -2 },
                  { 36, 10, -2 },
                  { 106, 10, -2 },
                  { 1, 10, -2 },
                  { -38, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1139117, 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 { 286, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              4,
              25,
              22,
              17,
              10,
              8,
              6,
              29,
              23,
              2,
              9,
              12,
              16,
              30,
              5,
              7,
              13,
              32,
              28,
              3,
              34,
              11,
              26,
              24,
              21,
              33,
              14,
              27,
              18,
              20,
              31,
              15
            }
          }
        }
      }
    },
    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",
          "10 0.37",
          "11 0.1",
          "12 0.72",
          "13 0.08",
          "14 -0.15",
          "15 0.41",
          "17 0.31",
          "18 -0.15",
          "19 -0.15",
          "2 -0.84",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.37",
          "26 0.37",
          "27 0.28",
          "3 -0.84",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.62",
          "6 -0.84",
          "7 0.37",
          "8 0.37",
          "9 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 { 52, 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 {
          "7",
          "1 1 acceptor",
          "1 2 cation",
          "4 3 4 5 12 cation",
          "6 11 13 14 18 19 20 rings",
          "6 16 17 21 22 23 24 rings",
          "6 2 3 7 8 9 10 rings",
          "6 4 5 12 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}