PC-Compounds ::= {
  {
    id {
      id cid 56844185
    },
    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,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      element {
        f,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39
      },
      aid2 {
        41,
        15,
        20,
        22,
        40,
        10,
        14,
        15,
        18,
        19,
        22,
        20,
        26,
        59,
        29,
        40,
        68,
        11,
        12,
        42,
        12,
        43,
        44,
        45,
        46,
        16,
        17,
        20,
        47,
        48,
        49,
        50,
        21,
        18,
        51,
        52,
        19,
        53,
        54,
        55,
        56,
        57,
        58,
        23,
        24,
        25,
        27,
        60,
        28,
        61,
        30,
        31,
        32,
        33,
        29,
        62,
        29,
        63,
        38,
        64,
        39,
        65,
        35,
        66,
        36,
        67,
        35,
        36,
        37,
        69,
        70,
        40,
        71,
        72,
        41,
        73,
        41,
        74
      },
      order {
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { 122101, 10, -4 },
              { -106408, 10, -4 },
              { 33986, 10, -4 },
              { 70836, 10, -4 },
              { -36149, 10, -4 },
              { -93634, 10, -4 },
              { 60963, 10, -4 },
              { 20808, 10, -4 },
              { -50721, 10, -4 },
              { -80794, 10, -4 },
              { -72789, 10, -4 },
              { -79101, 10, -4 },
              { 43446, 10, -4 },
              { -104685, 10, -4 },
              { -95527, 10, -4 },
              { 42649, 10, -4 },
              { 57084, 10, -4 },
              { 4766, 10, -3 },
              { 61854, 10, -4 },
              { 32315, 10, -4 },
              { -8402, 10, -3 },
              { 71563, 10, -4 },
              { -83976, 10, -4 },
              { -73018, 10, -4 },
              { 84815, 10, -4 },
              { 8341, 10, -4 },
              { -72931, 10, -4 },
              { -61974, 10, -4 },
              { -61931, 10, -4 },
              { 93582, 10, -4 },
              { 88643, 10, -4 },
              { 6643, 10, -4 },
              { -2252, 10, -4 },
              { -16241, 10, -4 },
              { -5647, 10, -4 },
              { -14543, 10, -4 },
              { -2938, 10, -3 },
              { 106176, 10, -4 },
              { 101238, 10, -4 },
              { -38982, 10, -4 },
              { 110003, 10, -4 },
              { -7532, 10, -3 },
              { -62023, 10, -4 },
              { -76944, 10, -4 },
              { -87488, 10, -4 },
              { -72581, 10, -4 },
              { 42204, 10, -4 },
              { -101377, 10, -4 },
              { -113201, 10, -4 },
              { -107821, 10, -4 },
              { 32414, 10, -4 },
              { 48871, 10, -4 },
              { 64452, 10, -4 },
              { 56916, 10, -4 },
              { 40982, 10, -4 },
              { 47764, 10, -4 },
              { 72068, 10, -4 },
              { 55877, 10, -4 },
              { 21126, 10, -4 },
              { -92474, 10, -4 },
              { -72963, 10, -4 },
              { -73023, 10, -4 },
              { -53869, 10, -4 },
              { 90694, 10, -4 },
              { 81887, 10, -4 },
              { 14369, 10, -4 },
              { -1065, 10, -4 },
              { -51568, 10, -4 },
              { -6858, 10, -4 },
              { -22729, 10, -4 },
              { -27884, 10, -4 },
              { -33912, 10, -4 },
              { 113004, 10, -4 },
              { 104222, 10, -4 }
            },
            y {
              { -997, 10, -4 },
              { -6874, 10, -4 },
              { 13055, 10, -4 },
              { -32154, 10, -4 },
              { 13689, 10, -4 },
              { -2567, 10, -3 },
              { -11052, 10, -4 },
              { 14521, 10, -4 },
              { 22465, 10, -4 },
              { -31418, 10, -4 },
              { -26093, 10, -4 },
              { -39677, 10, -4 },
              { 72, 10, -2 },
              { -3506, 10, -3 },
              { -11955, 10, -4 },
              { -7981, 10, -4 },
              { 11633, 10, -4 },
              { -15651, 10, -4 },
              { 3281, 10, -4 },
              { 11932, 10, -4 },
              { -3101, 10, -4 },
              { -20135, 10, -4 },
              { 7464, 10, -4 },
              { -5185, 10, -4 },
              { -15111, 10, -4 },
              { 19113, 10, -4 },
              { 15948, 10, -4 },
              { 3298, 10, -4 },
              { 13865, 10, -4 },
              { -1042, 10, -3 },
              { -15033, 10, -4 },
              { 21558, 10, -4 },
              { 21195, 10, -4 },
              { 28169, 10, -4 },
              { 26084, 10, -4 },
              { 25722, 10, -4 },
              { 33018, 10, -4 },
              { -5649, 10, -4 },
              { -10263, 10, -4 },
              { 21838, 10, -4 },
              { -5571, 10, -4 },
              { -34834, 10, -4 },
              { -25617, 10, -4 },
              { -18493, 10, -4 },
              { -40826, 10, -4 },
              { -4831, 10, -3 },
              { 11955, 10, -4 },
              { -4368, 10, -3 },
              { -30398, 10, -4 },
              { -3833, 10, -3 },
              { -1114, 10, -3 },
              { -10724, 10, -4 },
              { 10609, 10, -4 },
              { 22233, 10, -4 },
              { -14172, 10, -4 },
              { -26376, 10, -4 },
              { 6242, 10, -4 },
              { 5085, 10, -4 },
              { 12941, 10, -4 },
              { 9175, 10, -4 },
              { -13231, 10, -4 },
              { 24138, 10, -4 },
              { 1075, 10, -4 },
              { -10429, 10, -4 },
              { -18662, 10, -4 },
              { 20176, 10, -4 },
              { 19324, 10, -4 },
              { 29862, 10, -4 },
              { 2794, 10, -3 },
              { 2729, 10, -3 },
              { 3925, 10, -3 },
              { 3975, 10, -3 },
              { -1994, 10, -4 },
              { -102, 10, -2 }
            },
            z {
              { 13426, 10, -4 },
              { 8019, 10, -4 },
              { 5138, 10, -4 },
              { -3645, 10, -4 },
              { 17996, 10, -4 },
              { 2457, 10, -4 },
              { -1575, 10, -4 },
              { -143, 10, -2 },
              { 1809, 10, -4 },
              { -1047, 10, -4 },
              { -12568, 10, -4 },
              { -13461, 10, -4 },
              { -1585, 10, -3 },
              { 3871, 10, -4 },
              { 5017, 10, -4 },
              { -17728, 10, -4 },
              { -10466, 10, -4 },
              { -5507, 10, -4 },
              { 143, 10, -3 },
              { -6962, 10, -4 },
              { 4191, 10, -4 },
              { -113, 10, -3 },
              { -4916, 10, -4 },
              { 1251, 10, -3 },
              { 2687, 10, -4 },
              { -9431, 10, -4 },
              { -5702, 10, -4 },
              { 11724, 10, -4 },
              { 2618, 10, -4 },
              { -7095, 10, -4 },
              { 16101, 10, -4 },
              { 4197, 10, -4 },
              { -18264, 10, -4 },
              { 158, 10, -4 },
              { 8991, 10, -4 },
              { -13469, 10, -4 },
              { 5289, 10, -4 },
              { -3465, 10, -4 },
              { 19732, 10, -4 },
              { 9273, 10, -4 },
              { 9948, 10, -4 },
              { 7687, 10, -4 },
              { -11455, 10, -4 },
              { -19065, 10, -4 },
              { -20216, 10, -4 },
              { -12929, 10, -4 },
              { -25676, 10, -4 },
              { 974, 10, -3 },
              { 8894, 10, -4 },
              { -6081, 10, -4 },
              { -20061, 10, -4 },
              { -26347, 10, -4 },
              { -18544, 10, -4 },
              { -7662, 10, -4 },
              { 3056, 10, -4 },
              { -7706, 10, -4 },
              { 3925, 10, -4 },
              { 10413, 10, -4 },
              { -24349, 10, -4 },
              { -11474, 10, -4 },
              { 19819, 10, -4 },
              { -12849, 10, -4 },
              { 18519, 10, -4 },
              { -17574, 10, -4 },
              { 23803, 10, -4 },
              { 1163, 10, -3 },
              { -28906, 10, -4 },
              { -5124, 10, -4 },
              { 19632, 10, -4 },
              { -20446, 10, -4 },
              { 14206, 10, -4 },
              { -2091, 10, -4 },
              { -11078, 10, -4 },
              { 30173, 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 "03635F9900000001"
              },
              {
                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 { 1240345, 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 { 50748, 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 {
                  "10100884 174 18408887369154801083",
                  "10162869 55 18113624461461657004",
                  "10190206 1 13334730211860413533",
                  "10920273 25 9583520928141443183",
                  "11409948 41 16153699874735016944",
                  "11409948 8 18131625691617117128",
                  "11478447 62 17894624847204760114",
                  "12013929 112 11097858467645693632",
                  "12013929 27 18188491393518001069",
                  "12013929 94 18343023268782434248",
                  "12120059 9 17967536813064045952",
                  "12522641 68 11602823519424943353",
                  "13974486 7 18269271439185748679",
                  "14359421 15 18188492493346789307",
                  "14918687 75 18410855473836074644",
                  "15247644 1 18262515885431741138",
                  "15399244 38 18342454803484974343",
                  "15706992 2 11600001068100329541",
                  "16992610 120 9079114462128904072",
                  "2026 5 18335144185653511035",
                  "20609170 45 7925372740157091576",
                  "21095123 293 9583514313596479735",
                  "21130935 74 18052822443371305242",
                  "212700 22 18412824664575174343",
                  "21585482 111 9223235143847810919",
                  "21781055 127 12679458712615238712",
                  "21792938 169 18188770678035971804",
                  "21867126 195 18409726283556918141",
                  "22002106 203 18334011700854636090",
                  "23528940 14 18335981987633361354",
                  "24203241 11 18342171194046290390",
                  "2835820 33 18342738499423291904",
                  "3711267 37 10447925096540780387",
                  "3986486 107 14634863155098778999",
                  "4149490 64 18412259562970010672",
                  "4173938 188 18341610409140936744",
                  "4339292 15 18040997332246420652",
                  "4353968 344 18113896045012803021",
                  "44280117 145 18335985268445686765",
                  "44802255 64 12757156784197979721",
                  "57303763 176 9007067860019776748",
                  "57303763 39 18413110585438764894",
                  "5937810 71 10665222636769850575",
                  "6201320 221 15213847226722359112",
                  "9962374 69 18259706709851371388"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 79309, 10, -2 },
                  { 4862, 10, -2 },
                  { 425, 10, -2 },
                  { 156, 10, -2 },
                  { 2819, 10, -2 },
                  { 162, 10, -2 },
                  { 4, 10, -2 },
                  { 4718, 10, -2 },
                  { -1385, 10, -2 },
                  { -979, 10, -2 },
                  { 65, 10, -2 },
                  { 144, 10, -2 },
                  { -7, 10, -2 },
                  { -234, 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 { 1707944, 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 { 4353, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              115,
              73,
              91,
              109,
              134,
              60,
              39,
              69,
              108,
              8,
              106,
              66,
              33,
              111,
              70,
              89,
              47,
              97,
              87,
              114,
              92,
              102,
              36,
              20,
              86,
              53,
              113,
              29,
              46,
              35,
              22,
              131,
              74,
              55,
              19,
              95,
              79,
              45,
              72,
              117,
              7,
              34,
              96,
              90,
              65,
              5,
              100,
              94,
              59,
              24,
              9,
              61,
              130,
              85,
              14,
              31,
              107,
              77,
              15,
              122,
              129,
              83,
              133,
              52,
              75,
              103,
              132,
              135,
              37,
              57,
              123,
              127,
              126,
              120,
              110,
              76,
              98,
              51,
              112,
              41,
              82,
              43,
              27,
              16,
              42,
              32,
              38,
              13,
              17,
              128,
              116,
              67,
              118,
              81,
              93,
              58,
              23,
              25,
              99,
              71,
              125,
              3,
              105,
              50,
              2,
              11,
              49,
              4,
              30,
              84,
              80,
              28,
              18,
              121,
              6,
              88,
              63,
              26,
              104,
              10,
              124,
              54,
              56,
              119,
              48,
              40,
              64,
              78,
              101,
              21,
              68,
              62,
              44,
              12
            }
          }
        }
      }
    },
    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 {
          "58",
          "1 -0.19",
          "10 0.05",
          "11 -0.2",
          "12 -0.2",
          "13 0.06",
          "14 0.3",
          "15 0.54",
          "18 0.3",
          "19 0.3",
          "2 -0.57",
          "20 0.57",
          "21 0.09",
          "22 0.54",
          "23 -0.15",
          "24 -0.15",
          "25 0.09",
          "26 0.12",
          "27 -0.15",
          "28 -0.15",
          "29 0.12",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 -0.15",
          "36 -0.15",
          "37 0.2",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 0.57",
          "41 0.19",
          "42 0.1",
          "43 0.1",
          "44 0.1",
          "45 0.1",
          "46 0.1",
          "5 -0.57",
          "59 0.37",
          "6 -0.51",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.37",
          "69 0.15",
          "7 -0.66",
          "70 0.15",
          "73 0.15",
          "74 0.15",
          "8 -0.55",
          "9 -0.55"
        }
      },
      {
        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 { 138, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 21 23 24 27 28 29 rings",
          "6 25 30 31 38 39 41 rings",
          "6 26 32 33 34 35 36 rings",
          "6 7 13 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      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 21
    }
  }
}