PC-Compounds ::= {
  {
    id {
      id cid 56846673
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        29,
        29,
        30
      },
      aid2 {
        26,
        26,
        26,
        28,
        28,
        28,
        17,
        16,
        21,
        10,
        21,
        42,
        23,
        43,
        12,
        13,
        19,
        20,
        16,
        31,
        32,
        17,
        33,
        34,
        15,
        18,
        22,
        35,
        16,
        17,
        21,
        23,
        36,
        37,
        38,
        39,
        40,
        41,
        24,
        25,
        26,
        27,
        28,
        29,
        44,
        30,
        45,
        30,
        46,
        47
      },
      order {
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 15,
        top 18,
        bottom 22,
        below 35,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -41394, 10, -4 },
              { -32439, 10, -4 },
              { -33681, 10, -4 },
              { -24357, 10, -4 },
              { -24144, 10, -4 },
              { -6121, 10, -4 },
              { 15763, 10, -4 },
              { 1627, 10, -3 },
              { -4264, 10, -4 },
              { -17016, 10, -4 },
              { 43642, 10, -4 },
              { 36949, 10, -4 },
              { 37124, 10, -4 },
              { -422, 10, -4 },
              { 14789, 10, -4 },
              { 21841, 10, -4 },
              { 22021, 10, -4 },
              { -5936, 10, -4 },
              { 42338, 10, -4 },
              { 58631, 10, -4 },
              { 3362, 10, -4 },
              { -519, 10, -3 },
              { -18101, 10, -4 },
              { -12937, 10, -4 },
              { -1698, 10, -4 },
              { -31386, 10, -4 },
              { -17192, 10, -4 },
              { -16799, 10, -4 },
              { -5954, 10, -4 },
              { -137, 10, -2 },
              { 39885, 10, -4 },
              { 4067, 10, -3 },
              { 40819, 10, -4 },
              { 39595, 10, -4 },
              { -3767, 10, -4 },
              { 47047, 10, -4 },
              { 31915, 10, -4 },
              { 47259, 10, -4 },
              { 60182, 10, -4 },
              { 63584, 10, -4 },
              { 63703, 10, -4 },
              { -1042, 10, -4 },
              { -24937, 10, -4 },
              { 4327, 10, -4 },
              { -23232, 10, -4 },
              { -3235, 10, -4 },
              { -17012, 10, -4 }
            },
            y {
              { 23527, 10, -4 },
              { 9629, 10, -4 },
              { 4339, 10, -4 },
              { -33255, 10, -4 },
              { -11863, 10, -4 },
              { -23566, 10, -4 },
              { -20109, 10, -4 },
              { 2529, 10, -3 },
              { 37465, 10, -4 },
              { 34138, 10, -4 },
              { -232, 10, -4 },
              { 13558, 10, -4 },
              { -994, 10, -3 },
              { 1383, 10, -4 },
              { 2036, 10, -4 },
              { 13182, 10, -4 },
              { -10177, 10, -4 },
              { 14952, 10, -4 },
              { -5513, 10, -4 },
              { 1054, 10, -4 },
              { 26287, 10, -4 },
              { -8588, 10, -4 },
              { 20778, 10, -4 },
              { -19621, 10, -4 },
              { -6554, 10, -4 },
              { 1457, 10, -3 },
              { -28621, 10, -4 },
              { -22006, 10, -4 },
              { -15555, 10, -4 },
              { -26588, 10, -4 },
              { 1822, 10, -3 },
              { 20161, 10, -4 },
              { -20121, 10, -4 },
              { -7214, 10, -4 },
              { -1297, 10, -4 },
              { 1361, 10, -4 },
              { -6777, 10, -4 },
              { -15249, 10, -4 },
              { 4743, 10, -4 },
              { 8033, 10, -4 },
              { -8625, 10, -4 },
              { 46925, 10, -4 },
              { 39729, 10, -4 },
              { 1961, 10, -4 },
              { -37284, 10, -4 },
              { -13972, 10, -4 },
              { -33594, 10, -4 }
            },
            z {
              { -1426, 10, -4 },
              { -15635, 10, -4 },
              { 5475, 10, -4 },
              { -12611, 10, -4 },
              { -16491, 10, -4 },
              { -19419, 10, -4 },
              { -13106, 10, -4 },
              { 2247, 10, -4 },
              { 4904, 10, -4 },
              { 2636, 10, -4 },
              { -477, 10, -4 },
              { -1928, 10, -4 },
              { -10385, 10, -4 },
              { -3746, 10, -4 },
              { -4525, 10, -4 },
              { -1492, 10, -4 },
              { -9387, 10, -4 },
              { -1239, 10, -4 },
              { 1396, 10, -3 },
              { -3744, 10, -4 },
              { 2183, 10, -4 },
              { 6747, 10, -4 },
              { -761, 10, -4 },
              { 3167, 10, -4 },
              { 20098, 10, -4 },
              { -3081, 10, -4 },
              { 12937, 10, -4 },
              { -1106, 10, -3 },
              { 29869, 10, -4 },
              { 26289, 10, -4 },
              { -11433, 10, -4 },
              { 6025, 10, -4 },
              { -8647, 10, -4 },
              { -20722, 10, -4 },
              { -13808, 10, -4 },
              { 21081, 10, -4 },
              { 17042, 10, -4 },
              { 15026, 10, -4 },
              { -13945, 10, -4 },
              { 3101, 10, -4 },
              { -2913, 10, -4 },
              { 6453, 10, -4 },
              { 5481, 10, -4 },
              { 23142, 10, -4 },
              { 10388, 10, -4 },
              { 40264, 10, -4 },
              { 33899, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0363695100000002"
              },
              {
                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 { 870633, 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 { 47501, 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 {
                  "10119406 146 18120668924976255438",
                  "10906281 52 18269010721131682740",
                  "11578080 2 17344903246672715569",
                  "12035758 1 18265074520858645569",
                  "12156800 1 17768204099374915227",
                  "12293681 4 18262243347384960115",
                  "12422481 6 18126597667497721523",
                  "12553582 1 17979369869298127022",
                  "12788726 201 18408880724729046208",
                  "13140716 1 18340493382098957216",
                  "13583140 156 16733566956584370032",
                  "14790565 3 18127136264391007497",
                  "14844126 61 18411691106878812362",
                  "16945 1 18341890749418346140",
                  "17492 54 18338784625091410125",
                  "20567600 347 17973172720731337345",
                  "20600515 1 16521280032803291437",
                  "20691752 17 17755599148146062580",
                  "20775438 99 16187990614074235631",
                  "20905425 154 17109317096300732300",
                  "23419403 2 17176022770256603731",
                  "23558518 356 18190173679877471261",
                  "23559900 14 18412822504560435168",
                  "2748010 2 18125163981206727244",
                  "3380486 145 18200613469894984306",
                  "3383291 50 17975138643491584994",
                  "35225 105 17314822674405574435",
                  "404807 14 15903208886145016926",
                  "4340502 62 17386859305193414177",
                  "469060 322 18129105704511919118",
                  "57527295 17 17899390250505626390",
                  "5845 1 11094444414467111547",
                  "59755656 520 17603590686400654658",
                  "70251023 43 17907291405371244047",
                  "7226269 152 18334566915867746128",
                  "81228 2 18408045104455834776",
                  "9709674 26 18270688567527879492",
                  "9981440 41 18340485556990271290"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55293, 10, -2 },
                  { 7, 10, 0 },
                  { 403, 10, -2 },
                  { 191, 10, -2 },
                  { 864, 10, -2 },
                  { 134, 10, -2 },
                  { 72, 10, -2 },
                  { 6, 10, -1 },
                  { -112, 10, -2 },
                  { -372, 10, -2 },
                  { 68, 10, -2 },
                  { -95, 10, -2 },
                  { -199, 10, -2 },
                  { 42, 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 { 1233472, 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 { 296, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              3,
              4,
              1
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.34",
          "10 -0.5",
          "12 0.14",
          "13 0.06",
          "14 0.42",
          "15 -0.12",
          "16 0.03",
          "17 0.49",
          "18 -0.12",
          "2 -0.34",
          "21 0.49",
          "22 -0.14",
          "23 -0.04",
          "24 -0.14",
          "25 -0.15",
          "26 1.16",
          "27 -0.15",
          "28 1.16",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "4 -0.34",
          "42 0.4",
          "43 0.4",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.57",
          "8 -0.62",
          "9 -0.45"
        }
      },
      {
        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 { 42, 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 10 donor",
          "1 7 acceptor",
          "1 9 donor",
          "3 11 19 20 hydrophobe",
          "3 8 9 21 cation",
          "5 9 10 18 21 23 rings",
          "6 11 12 13 15 16 17 rings",
          "6 22 24 25 27 29 30 rings",
          "6 8 14 15 16 18 21 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 34
    }
  }
}