PC-Compounds ::= {
  {
    id {
      id cid 54688564
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        29,
        13,
        40,
        15,
        18,
        7,
        14,
        15,
        18,
        23,
        43,
        8,
        10,
        9,
        30,
        31,
        11,
        32,
        33,
        12,
        13,
        12,
        34,
        35,
        36,
        37,
        16,
        17,
        38,
        39,
        16,
        18,
        19,
        20,
        21,
        41,
        22,
        42,
        24,
        44,
        24,
        45,
        25,
        26,
        46,
        27,
        47,
        28,
        48,
        29,
        49,
        29,
        50
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 80633, 10, -4 },
              { 5862, 10, -4 },
              { 1711, 10, -4 },
              { 21113, 10, -4 },
              { -16557, 10, -4 },
              { 26377, 10, -4 },
              { -22166, 10, -4 },
              { -36357, 10, -4 },
              { -407, 10, -2 },
              { -15119, 10, -4 },
              { -36379, 10, -4 },
              { -21189, 10, -4 },
              { -1349, 10, -4 },
              { -24419, 10, -4 },
              { -3557, 10, -4 },
              { 4261, 10, -4 },
              { -34536, 10, -4 },
              { 18156, 10, -4 },
              { -48115, 10, -4 },
              { -30356, 10, -4 },
              { -57515, 10, -4 },
              { -39753, 10, -4 },
              { 40235, 10, -4 },
              { -53333, 10, -4 },
              { 47083, 10, -4 },
              { 47033, 10, -4 },
              { 60729, 10, -4 },
              { 60679, 10, -4 },
              { 67527, 10, -4 },
              { -37809, 10, -4 },
              { -43234, 10, -4 },
              { -5158, 10, -3 },
              { -36269, 10, -4 },
              { -397, 10, -2 },
              { -41125, 10, -4 },
              { -16653, 10, -4 },
              { -18695, 10, -4 },
              { -28868, 10, -4 },
              { -17799, 10, -4 },
              { 14878, 10, -4 },
              { -51529, 10, -4 },
              { -19835, 10, -4 },
              { 22192, 10, -4 },
              { -68086, 10, -4 },
              { -36498, 10, -4 },
              { -60649, 10, -4 },
              { 425, 10, -2 },
              { 41816, 10, -4 },
              { 66078, 10, -4 },
              { 65976, 10, -4 }
            },
            y {
              { -10512, 10, -4 },
              { 29059, 10, -4 },
              { -1529, 10, -3 },
              { 592, 10, -3 },
              { -1011, 10, -4 },
              { 791, 10, -4 },
              { 11668, 10, -4 },
              { 14092, 10, -4 },
              { 28738, 10, -4 },
              { 21344, 10, -4 },
              { 35422, 10, -4 },
              { 34821, 10, -4 },
              { 18693, 10, -4 },
              { -11443, 10, -4 },
              { -426, 10, -3 },
              { 664, 10, -3 },
              { -1756, 10, -3 },
              { 444, 10, -3 },
              { -16968, 10, -4 },
              { -23835, 10, -4 },
              { -22654, 10, -4 },
              { -29521, 10, -4 },
              { -2093, 10, -4 },
              { -2893, 10, -3 },
              { -1392, 10, -4 },
              { -564, 10, -3 },
              { -424, 10, -3 },
              { -8488, 10, -4 },
              { -7788, 10, -4 },
              { 10579, 10, -4 },
              { 8708, 10, -4 },
              { 29387, 10, -4 },
              { 34001, 10, -4 },
              { 45863, 10, -4 },
              { 30419, 10, -4 },
              { 42363, 10, -4 },
              { 37628, 10, -4 },
              { -7574, 10, -4 },
              { -1951, 10, -3 },
              { 26187, 10, -4 },
              { -1218, 10, -3 },
              { -2449, 10, -3 },
              { 77, 10, -4 },
              { -22207, 10, -4 },
              { -34426, 10, -4 },
              { -33363, 10, -4 },
              { 1281, 10, -4 },
              { -6225, 10, -4 },
              { -3697, 10, -4 },
              { -11249, 10, -4 }
            },
            z {
              { 1267, 10, -4 },
              { -10542, 10, -4 },
              { 5035, 10, -4 },
              { -19203, 10, -4 },
              { 7646, 10, -4 },
              { 317, 10, -3 },
              { 5524, 10, -4 },
              { 10353, 10, -4 },
              { 10225, 10, -4 },
              { -782, 10, -4 },
              { -2685, 10, -4 },
              { -4124, 10, -4 },
              { -4857, 10, -4 },
              { 14252, 10, -4 },
              { 3525, 10, -4 },
              { -3038, 10, -4 },
              { 4998, 10, -4 },
              { -7381, 10, -4 },
              { 8134, 10, -4 },
              { -6736, 10, -4 },
              { -464, 10, -4 },
              { -15334, 10, -4 },
              { 2683, 10, -4 },
              { -12198, 10, -4 },
              { -9449, 10, -4 },
              { 14334, 10, -4 },
              { -993, 10, -3 },
              { 13855, 10, -4 },
              { 1724, 10, -4 },
              { 20607, 10, -4 },
              { 3765, 10, -4 },
              { 1137, 10, -3 },
              { 18775, 10, -4 },
              { -2851, 10, -4 },
              { -11222, 10, -4 },
              { 2437, 10, -4 },
              { -14433, 10, -4 },
              { 23477, 10, -4 },
              { 17659, 10, -4 },
              { -12675, 10, -4 },
              { 17272, 10, -4 },
              { -9336, 10, -4 },
              { 12425, 10, -4 },
              { 1985, 10, -4 },
              { -24461, 10, -4 },
              { -18889, 10, -4 },
              { -18868, 10, -4 },
              { 23852, 10, -4 },
              { -19367, 10, -4 },
              { 22924, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03427B3400000001"
              },
              {
                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 { 790421, 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 { 40617, 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 {
                  "10411042 1 18265336278094147779",
                  "11101153 10 18264773327835258412",
                  "11265709 11 18337390547384224767",
                  "11545043 162 18131066026801772898",
                  "11607047 403 16980663743483382721",
                  "12166972 35 17604430828974216095",
                  "12236239 1 17313399876927593524",
                  "12422481 6 17632307816767557135",
                  "12597179 24 18058167211357154375",
                  "12788726 201 18336557108669219135",
                  "13004483 165 18198620124265223317",
                  "13140716 1 18263943153696402641",
                  "13540713 5 18263664994265814653",
                  "13583140 156 17703782592464915406",
                  "13782708 43 18131069334074939374",
                  "14068700 675 18339075003572014359",
                  "14294032 229 18337956659025063073",
                  "14347332 77 18410574015221542614",
                  "14508225 48 18261106426454808085",
                  "14556957 393 17676497146259144750",
                  "14844126 61 18411139126081519361",
                  "14910302 57 17845675671725468007",
                  "15131766 46 15361121439862633893",
                  "15183329 4 16009016298481148094",
                  "15188451 53 18343014519443565294",
                  "15361156 5 18043551434119218446",
                  "15420108 30 18048312241910222457",
                  "16087824 20 18337671911826610989",
                  "16992727 255 17823682102513291277",
                  "16993089 31 16415218762435370660",
                  "17349148 13 18113619014335362530",
                  "17686467 74 18337951324669880680",
                  "18222031 100 18337953501822653854",
                  "18927931 339 18411423912262016271",
                  "21033648 29 17774989164766786952",
                  "21236236 1 18409168796416814200",
                  "2132832 1 18260269693431308252",
                  "21424621 283 17628366965452295593",
                  "21703447 108 18266451195406105136",
                  "23081809 10 17967819332487552394",
                  "23522609 53 17971222299374855596",
                  "23536364 44 18188755233089994711",
                  "23622692 118 18410293652710297245",
                  "23929065 36 18340188739984366641",
                  "25147074 1 18114759199625380380",
                  "255183 313 18198361589020519257",
                  "3380486 145 18268449965674064921",
                  "3633792 109 17385998516100112094",
                  "397830 11 17917138490576902456",
                  "463206 1 18191583271027823051",
                  "484985 159 18409719665334425967",
                  "5028188 123 18262527997265467470",
                  "504579 68 17968388913728100198",
                  "5080951 261 18268126726229431621",
                  "5104073 3 18413382138709128592",
                  "5171179 24 18200024178675600097",
                  "57527295 17 12973876065669469841",
                  "5924683 9 18411416211079433225",
                  "5969126 39 18411695512855433261",
                  "7471813 234 18265331888205061157"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56196, 10, -2 },
                  { 159, 10, -1 },
                  { 393, 10, -2 },
                  { 136, 10, -2 },
                  { 2835, 10, -2 },
                  { 227, 10, -2 },
                  { -8, 10, -2 },
                  { -1096, 10, -2 },
                  { 107, 10, -2 },
                  { -881, 10, -2 },
                  { -1, 10, 0 },
                  { 19, 10, -2 },
                  { -3, 10, -1 },
                  { -175, 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 { 1230925, 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 { 3027, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              5,
              23,
              21,
              7,
              2,
              16,
              20,
              12,
              14,
              9,
              24,
              8,
              22,
              17,
              15,
              13,
              11,
              6,
              3,
              10,
              19,
              4
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.19",
          "10 -0.14",
          "12 0.14",
          "13 0.08",
          "14 0.44",
          "15 0.62",
          "16 0.03",
          "17 -0.14",
          "18 0.62",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.12",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.19",
          "3 -0.57",
          "4 -0.57",
          "40 0.45",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.47",
          "50 0.15",
          "6 -0.55",
          "7 -0.03",
          "8 0.14"
        }
      },
      {
        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 { 58, 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 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "6 17 19 20 21 22 24 rings",
          "6 23 25 26 27 28 29 rings",
          "6 5 7 10 13 15 16 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 19
    }
  }
}