PC-Compounds ::= {
  {
    id {
      id cid 60187444
    },
    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
      },
      element {
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32
      },
      aid2 {
        31,
        19,
        53,
        20,
        26,
        32,
        9,
        14,
        20,
        15,
        16,
        21,
        13,
        18,
        44,
        9,
        10,
        11,
        12,
        33,
        34,
        13,
        17,
        15,
        35,
        36,
        16,
        37,
        38,
        14,
        19,
        39,
        40,
        41,
        42,
        43,
        18,
        22,
        23,
        45,
        46,
        25,
        47,
        48,
        49,
        24,
        50,
        26,
        51,
        26,
        52,
        27,
        28,
        29,
        54,
        30,
        55,
        31,
        56,
        31,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 19,
        bottom 13,
        below 39,
        parity counterclockwise,
        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,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -69255, 10, -4 },
              { 11571, 10, -4 },
              { -21211, 10, -4 },
              { 68502, 10, -4 },
              { -10099, 10, -4 },
              { -11574, 10, -4 },
              { 26783, 10, -4 },
              { 1057, 10, -4 },
              { -10144, 10, -4 },
              { 1391, 10, -3 },
              { 2715, 10, -4 },
              { -3078, 10, -4 },
              { 13964, 10, -4 },
              { 2282, 10, -4 },
              { -9187, 10, -4 },
              { -14542, 10, -4 },
              { 27401, 10, -4 },
              { 35192, 10, -4 },
              { 2527, 10, -4 },
              { -21117, 10, -4 },
              { -22456, 10, -4 },
              { 33853, 10, -4 },
              { 48989, 10, -4 },
              { 47641, 10, -4 },
              { -33732, 10, -4 },
              { 55093, 10, -4 },
              { -43083, 10, -4 },
              { -36383, 10, -4 },
              { -55082, 10, -4 },
              { -48382, 10, -4 },
              { -57731, 10, -4 },
              { 75577, 10, -4 },
              { -19984, 10, -4 },
              { -8532, 10, -4 },
              { 4263, 10, -4 },
              { 11679, 10, -4 },
              { 553, 10, -3 },
              { -5825, 10, -4 },
              { 2561, 10, -4 },
              { -18139, 10, -4 },
              { -6824, 10, -4 },
              { -15956, 10, -4 },
              { -23911, 10, -4 },
              { 29647, 10, -4 },
              { 561, 10, -3 },
              { -7342, 10, -4 },
              { -23929, 10, -4 },
              { -31936, 10, -4 },
              { -20031, 10, -4 },
              { 28294, 10, -4 },
              { 54199, 10, -4 },
              { 52497, 10, -4 },
              { 11548, 10, -4 },
              { -41113, 10, -4 },
              { -29189, 10, -4 },
              { -62363, 10, -4 },
              { -50446, 10, -4 },
              { 72184, 10, -4 },
              { 75175, 10, -4 },
              { 86099, 10, -4 }
            },
            y {
              { -8843, 10, -4 },
              { 41716, 10, -4 },
              { 30234, 10, -4 },
              { -7062, 10, -4 },
              { 14378, 10, -4 },
              { -35297, 10, -4 },
              { 17458, 10, -4 },
              { -8404, 10, -4 },
              { 1629, 10, -4 },
              { -566, 10, -4 },
              { -19104, 10, -4 },
              { -15479, 10, -4 },
              { 13238, 10, -4 },
              { 22463, 10, -4 },
              { -28706, 10, -4 },
              { -25498, 10, -4 },
              { -4882, 10, -4 },
              { 6632, 10, -4 },
              { 31017, 10, -4 },
              { 19677, 10, -4 },
              { -45005, 10, -4 },
              { -174, 10, -2 },
              { 6244, 10, -4 },
              { -17946, 10, -4 },
              { 12197, 10, -4 },
              { -6279, 10, -4 },
              { 14572, 10, -4 },
              { 2715, 10, -4 },
              { 7464, 10, -4 },
              { -4394, 10, -4 },
              { -2019, 10, -4 },
              { 5251, 10, -4 },
              { -3054, 10, -4 },
              { 4472, 10, -4 },
              { -14293, 10, -4 },
              { -25144, 10, -4 },
              { -20925, 10, -4 },
              { -8093, 10, -4 },
              { 29058, 10, -4 },
              { -23405, 10, -4 },
              { -3626, 10, -3 },
              { -3068, 10, -3 },
              { -20294, 10, -4 },
              { 27104, 10, -4 },
              { 25298, 10, -4 },
              { 35345, 10, -4 },
              { -50282, 10, -4 },
              { -40285, 10, -4 },
              { -52635, 10, -4 },
              { -26687, 10, -4 },
              { 15675, 10, -4 },
              { -2764, 10, -3 },
              { 47051, 10, -4 },
              { 21935, 10, -4 },
              { 809, 10, -4 },
              { 9308, 10, -4 },
              { -11778, 10, -4 },
              { 10955, 10, -4 },
              { 11127, 10, -4 },
              { 2761, 10, -4 }
            },
            z {
              { -4264, 10, -4 },
              { 13156, 10, -4 },
              { -11357, 10, -4 },
              { -6932, 10, -4 },
              { 1816, 10, -4 },
              { 3897, 10, -4 },
              { -377, 10, -4 },
              { 4792, 10, -4 },
              { 9393, 10, -4 },
              { 2567, 10, -4 },
              { 15889, 10, -4 },
              { -8367, 10, -4 },
              { 1714, 10, -4 },
              { 249, 10, -3 },
              { 16792, 10, -4 },
              { -6617, 10, -4 },
              { 217, 10, -4 },
              { -1388, 10, -4 },
              { 15151, 10, -4 },
              { -5037, 10, -4 },
              { 505, 10, -3 },
              { -905, 10, -4 },
              { -3742, 10, -4 },
              { -3269, 10, -4 },
              { -4832, 10, -4 },
              { -4622, 10, -4 },
              { 5243, 10, -4 },
              { -14712, 10, -4 },
              { 5439, 10, -4 },
              { -14518, 10, -4 },
              { -4441, 10, -4 },
              { -8224, 10, -4 },
              { 9093, 10, -4 },
              { 19881, 10, -4 },
              { 25635, 10, -4 },
              { 14161, 10, -4 },
              { -12486, 10, -4 },
              { -16001, 10, -4 },
              { -6283, 10, -4 },
              { 20274, 10, -4 },
              { 24391, 10, -4 },
              { -16183, 10, -4 },
              { -4432, 10, -4 },
              { -1346, 10, -4 },
              { 23973, 10, -4 },
              { 17121, 10, -4 },
              { -4439, 10, -4 },
              { 7881, 10, -4 },
              { 1253, 10, -3 },
              { -63, 10, -4 },
              { -4833, 10, -4 },
              { -4082, 10, -4 },
              { 21285, 10, -4 },
              { 12992, 10, -4 },
              { -22631, 10, -4 },
              { 13282, 10, -4 },
              { -22208, 10, -4 },
              { -16938, 10, -4 },
              { 1011, 10, -4 },
              { -9954, 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 "0396633400000001"
              },
              {
                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 { 889636, 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 { 61072, 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 {
                  "10076449 9 18202007625285873324",
                  "10119406 146 18264780870104077814",
                  "10906281 52 18271544013154026334",
                  "1100329 8 18411418440146445417",
                  "11007060 377 18410576197112811248",
                  "11135609 187 18336265635367651408",
                  "11488393 25 17912656704778113975",
                  "11578080 2 16915078862686863314",
                  "12166972 35 18333454218833127836",
                  "12293681 25 17986700136884726382",
                  "12645989 146 18051699042767430727",
                  "12788726 201 18270677550762490562",
                  "13140716 1 18049989284541275969",
                  "13402501 40 18410293623088501279",
                  "14674994 50 16486683792393641990",
                  "14787075 74 18409730625420850277",
                  "14790565 3 18338804390357222337",
                  "14931854 50 18336540530158897174",
                  "15183329 4 18413103957360384342",
                  "15209289 33 18342452639126722825",
                  "15324884 4 17970054742585431277",
                  "15849732 13 17240488009172009734",
                  "16628084 112 18119528739543962494",
                  "17492 54 18261098656990441767",
                  "18681886 176 18131059442627489841",
                  "19319366 153 17894624821345805866",
                  "19591789 44 18337948991969667691",
                  "19958102 18 18262800658109619198",
                  "20028762 73 18272364261735004527",
                  "20775438 99 17694749176624805471",
                  "21267235 1 18343586239266446653",
                  "221357 26 18411694379190126701",
                  "22393880 68 18190730938972696005",
                  "23522609 53 18126877986543348544",
                  "23559900 14 18340483478416082120",
                  "244849 19 17630032995591678947",
                  "283562 15 18196658393262831928",
                  "3178227 256 18335996302648277665",
                  "3380486 145 18193295188956370304",
                  "3383291 50 18265048042686887706",
                  "4258327 124 17314534658942531396",
                  "484989 97 18189905386397900979",
                  "5171179 24 18054508281520647818",
                  "563151 40 17554919592752960008",
                  "59755656 520 18113898260287733518"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61872, 10, -2 },
                  { 1355, 10, -2 },
                  { 418, 10, -2 },
                  { 125, 10, -2 },
                  { 886, 10, -2 },
                  { 137, 10, -2 },
                  { -18, 10, -2 },
                  { 24, 10, -2 },
                  { 551, 10, -2 },
                  { -194, 10, -2 },
                  { -16, 10, -1 },
                  { -63, 10, -2 },
                  { -1, 10, -2 },
                  { 44, 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 { 135687, 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 { 3383, 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,
              8,
              12,
              9,
              5,
              7,
              10,
              11,
              3,
              13,
              6,
              2,
              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 -0.18",
          "13 -0.33",
          "14 0.48",
          "15 0.27",
          "16 0.27",
          "18 -0.15",
          "19 0.28",
          "2 -0.68",
          "20 0.54",
          "21 0.27",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.09",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.19",
          "32 0.28",
          "4 -0.36",
          "44 0.27",
          "5 -0.66",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.4",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.81",
          "7 0.03",
          "8 0.18",
          "9 0.3"
        }
      },
      {
        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 { 56, 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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 7 donor",
          "5 7 10 13 17 18 rings",
          "6 17 18 22 23 24 26 rings",
          "6 25 27 28 29 30 31 rings",
          "6 5 8 9 10 13 14 rings",
          "6 6 8 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}