PC-Compounds ::= {
  {
    id {
      id cid 60196344
    },
    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,
        75,
        76
      },
      element {
        f,
        f,
        f,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        38
      },
      aid2 {
        37,
        37,
        37,
        23,
        34,
        24,
        11,
        14,
        16,
        15,
        17,
        21,
        18,
        19,
        24,
        31,
        38,
        32,
        38,
        12,
        13,
        20,
        18,
        39,
        40,
        19,
        41,
        42,
        15,
        43,
        44,
        22,
        45,
        17,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        23,
        25,
        57,
        58,
        59,
        60,
        61,
        62,
        26,
        27,
        28,
        31,
        32,
        29,
        63,
        30,
        64,
        33,
        65,
        33,
        66,
        35,
        36,
        37,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 7,
        top 14,
        bottom 22,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 7,
        top 25,
        bottom 23,
        below 57,
        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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { -67726, 10, -4 },
              { -73318, 10, -4 },
              { -83701, 10, -4 },
              { -51942, 10, -4 },
              { 62756, 10, -4 },
              { 6689, 10, -4 },
              { -21072, 10, -4 },
              { 41648, 10, -4 },
              { 73049, 10, -4 },
              { 68539, 10, -4 },
              { 1764, 10, -3 },
              { 25255, 10, -4 },
              { 27302, 10, -4 },
              { -414, 10, -4 },
              { -11818, 10, -4 },
              { -2672, 10, -4 },
              { -14295, 10, -4 },
              { 32844, 10, -4 },
              { 34891, 10, -4 },
              { 11707, 10, -4 },
              { -32646, 10, -4 },
              { -6185, 10, -4 },
              { -38725, 10, -4 },
              { 55363, 10, -4 },
              { -42785, 10, -4 },
              { 61737, 10, -4 },
              { -48864, 10, -4 },
              { -4601, 10, -3 },
              { -58172, 10, -4 },
              { -55318, 10, -4 },
              { 67117, 10, -4 },
              { 62746, 10, -4 },
              { -61397, 10, -4 },
              { -58252, 10, -4 },
              { 66638, 10, -4 },
              { 57307, 10, -4 },
              { -71325, 10, -4 },
              { 7341, 10, -3 },
              { 32722, 10, -4 },
              { 19158, 10, -4 },
              { 22861, 10, -4 },
              { 34868, 10, -4 },
              { -5042, 10, -4 },
              { 6021, 10, -4 },
              { -16871, 10, -4 },
              { -7233, 10, -4 },
              { 1982, 10, -4 },
              { -10593, 10, -4 },
              { -21042, 10, -4 },
              { 38457, 10, -4 },
              { 2594, 10, -3 },
              { 28106, 10, -4 },
              { 42136, 10, -4 },
              { 6412, 10, -4 },
              { 19983, 10, -4 },
              { 5495, 10, -4 },
              { -29553, 10, -4 },
              { -13958, 10, -4 },
              { 532, 10, -4 },
              { -385, 10, -4 },
              { -32914, 10, -4 },
              { -39423, 10, -4 },
              { -46466, 10, -4 },
              { -41357, 10, -4 },
              { -62852, 10, -4 },
              { -57686, 10, -4 },
              { -68276, 10, -4 },
              { -52654, 10, -4 },
              { -59191, 10, -4 },
              { 56309, 10, -4 },
              { 7162, 10, -3 },
              { 71778, 10, -4 },
              { 62109, 10, -4 },
              { 59167, 10, -4 },
              { 46484, 10, -4 },
              { 78118, 10, -4 }
            },
            y {
              { 35961, 10, -4 },
              { 35978, 10, -4 },
              { 23044, 10, -4 },
              { -28048, 10, -4 },
              { -17011, 10, -4 },
              { -9807, 10, -4 },
              { -12943, 10, -4 },
              { -7412, 10, -4 },
              { 25349, 10, -4 },
              { 23176, 10, -4 },
              { -8316, 10, -4 },
              { 4806, 10, -4 },
              { -20292, 10, -4 },
              { -22488, 10, -4 },
              { -24379, 10, -4 },
              { 1451, 10, -4 },
              { -54, 10, -4 },
              { 4333, 10, -4 },
              { -20229, 10, -4 },
              { -7926, 10, -4 },
              { -14066, 10, -4 },
              { -27074, 10, -4 },
              { -28091, 10, -4 },
              { -7187, 10, -4 },
              { -3125, 10, -4 },
              { 5813, 10, -4 },
              { -2342, 10, -4 },
              { 6148, 10, -4 },
              { 771, 10, -3 },
              { 16202, 10, -4 },
              { 13374, 10, -4 },
              { 11268, 10, -4 },
              { 16982, 10, -4 },
              { -40656, 10, -4 },
              { 8512, 10, -4 },
              { 4004, 10, -4 },
              { 2775, 10, -3 },
              { 29586, 10, -4 },
              { 6119, 10, -4 },
              { 13855, 10, -4 },
              { -30086, 10, -4 },
              { -19301, 10, -4 },
              { -23204, 10, -4 },
              { -31222, 10, -4 },
              { -33535, 10, -4 },
              { 248, 10, -3 },
              { 10988, 10, -4 },
              { 1135, 10, -4 },
              { 8365, 10, -4 },
              { 13618, 10, -4 },
              { 3626, 10, -4 },
              { -21797, 10, -4 },
              { -28437, 10, -4 },
              { -16978, 10, -4 },
              { -7106, 10, -4 },
              { 814, 10, -4 },
              { -12945, 10, -4 },
              { -29337, 10, -4 },
              { -35733, 10, -4 },
              { -1861, 10, -3 },
              { -35665, 10, -4 },
              { -3102, 10, -3 },
              { -9467, 10, -4 },
              { 5683, 10, -4 },
              { 8245, 10, -4 },
              { 23328, 10, -4 },
              { -4009, 10, -3 },
              { -48494, 10, -4 },
              { -43097, 10, -4 },
              { 7455, 10, -4 },
              { 15581, 10, -4 },
              { -1105, 10, -4 },
              { -5773, 10, -4 },
              { 9633, 10, -4 },
              { 2655, 10, -4 },
              { 39176, 10, -4 }
            },
            z {
              { -12982, 10, -4 },
              { 803, 10, -3 },
              { -6032, 10, -4 },
              { 12197, 10, -4 },
              { 2422, 10, -4 },
              { -7738, 10, -4 },
              { -584, 10, -4 },
              { -621, 10, -4 },
              { -392, 10, -3 },
              { 19653, 10, -4 },
              { -17305, 10, -4 },
              { -14376, 10, -4 },
              { -15921, 10, -4 },
              { -9873, 10, -4 },
              { 358, 10, -4 },
              { -8764, 10, -4 },
              { 1113, 10, -4 },
              { -1097, 10, -4 },
              { -2632, 10, -4 },
              { -31452, 10, -4 },
              { 8229, 10, -4 },
              { 14411, 10, -4 },
              { 6894, 10, -4 },
              { 2019, 10, -4 },
              { 5374, 10, -4 },
              { 4435, 10, -4 },
              { -7156, 10, -4 },
              { 15282, 10, -4 },
              { -9777, 10, -4 },
              { 12663, 10, -4 },
              { -578, 10, -3 },
              { 17071, 10, -4 },
              { 133, 10, -4 },
              { 10505, 10, -4 },
              { -19895, 10, -4 },
              { 28936, 10, -4 },
              { -2677, 10, -4 },
              { 8857, 10, -4 },
              { -22341, 10, -4 },
              { -1502, 10, -3 },
              { -17863, 10, -4 },
              { -2386, 10, -3 },
              { -19773, 10, -4 },
              { -8608, 10, -4 },
              { -2941, 10, -4 },
              { -18659, 10, -4 },
              { -6161, 10, -4 },
              { 11381, 10, -4 },
              { -798, 10, -4 },
              { 13, 10, -3 },
              { 7386, 10, -4 },
              { 583, 10, -3 },
              { -2534, 10, -4 },
              { -34516, 10, -4 },
              { -38648, 10, -4 },
              { -33579, 10, -4 },
              { 18717, 10, -4 },
              { 21751, 10, -4 },
              { 1417, 10, -3 },
              { 18229, 10, -4 },
              { 12249, 10, -4 },
              { -3671, 10, -4 },
              { -15003, 10, -4 },
              { 2509, 10, -3 },
              { -19571, 10, -4 },
              { 20513, 10, -4 },
              { 14834, 10, -4 },
              { 15699, 10, -4 },
              { -121, 10, -4 },
              { -23311, 10, -4 },
              { -2662, 10, -3 },
              { -20854, 10, -4 },
              { 30027, 10, -4 },
              { 38148, 10, -4 },
              { 28025, 10, -4 },
              { 10642, 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 "039685F800000001"
              },
              {
                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 { 1132764, 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 { 5075, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10006869 2 18201995492145680316",
                  "10280341 67 17058070363930573464",
                  "10554248 39 17274825701726041590",
                  "10625338 86 18341894155438104016",
                  "11411753 3 18269294429338718759",
                  "11476731 118 18060133254144449032",
                  "11991303 11 15626219169445057796",
                  "12522641 126 14692302681916377468",
                  "13560911 23 17750239264967084619",
                  "13878862 14 16773799212921788992",
                  "13911987 19 16702303442922874239",
                  "14347424 109 18335977581070612722",
                  "14394314 77 17967810561489444984",
                  "14400156 162 10737286806376828485",
                  "14904525 67 17984699185348444824",
                  "15021287 119 16081371886198405567",
                  "15274700 208 16199285747304065544",
                  "15350500 55 18271801346294074872",
                  "15705408 1 13398330383632203739",
                  "15773879 53 17489311849882811560",
                  "16664035 7 18265334100782988557",
                  "16994733 274 18130495375624018029",
                  "2026 5 9079127656638527452",
                  "20511986 3 18412540990306234367",
                  "21033648 29 18260550008803512039",
                  "21130935 74 18260829311012788930",
                  "21585482 111 18340769334370685136",
                  "23522609 53 17096386067059943390",
                  "23559900 14 18196679352692752342",
                  "249057 25 17386577997620487527",
                  "2748736 6 18342450452713880920",
                  "32027 91 17983597216129184783",
                  "3918712 181 18202278122226689768",
                  "4073 2 18409451384254823651",
                  "4169191 19 18202006546642927408",
                  "4258327 124 17132109148301704269",
                  "437795 160 17821734953614932713",
                  "4403749 210 18270960257989081407",
                  "504579 68 11815622930695833179",
                  "5104073 3 16950861300508055887",
                  "6058803 2 16663486421723488191",
                  "6697151 62 17342396085321227966",
                  "6698420 124 18126021373512823963",
                  "999808 66 11674876697507619529"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 72356, 10, -2 },
                  { 2492, 10, -2 },
                  { 404, 10, -2 },
                  { 208, 10, -2 },
                  { 86, 10, -2 },
                  { 42, 10, -2 },
                  { -18, 10, -2 },
                  { 2322, 10, -2 },
                  { 561, 10, -2 },
                  { -725, 10, -2 },
                  { 84, 10, -2 },
                  { 248, 10, -2 },
                  { -3, 10, -2 },
                  { 337, 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 { 1535815, 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 { 4069, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              78,
              121,
              97,
              84,
              19,
              89,
              43,
              23,
              88,
              136,
              66,
              29,
              122,
              15,
              127,
              16,
              67,
              94,
              65,
              36,
              124,
              102,
              116,
              86,
              47,
              99,
              125,
              96,
              39,
              123,
              98,
              81,
              100,
              90,
              76,
              101,
              35,
              114,
              138,
              112,
              58,
              113,
              109,
              73,
              30,
              40,
              4,
              48,
              115,
              141,
              68,
              80,
              129,
              24,
              25,
              74,
              17,
              6,
              62,
              51,
              142,
              103,
              128,
              13,
              93,
              104,
              75,
              134,
              56,
              107,
              60,
              106,
              28,
              110,
              130,
              131,
              139,
              77,
              14,
              126,
              135,
              55,
              72,
              52,
              95,
              133,
              117,
              61,
              46,
              54,
              2,
              22,
              140,
              143,
              59,
              9,
              69,
              118,
              111,
              105,
              12,
              42,
              144,
              27,
              120,
              20,
              57,
              79,
              71,
              83,
              119,
              7,
              70,
              49,
              82,
              10,
              87,
              33,
              85,
              91,
              8,
              50,
              26,
              92,
              53,
              11,
              137,
              132,
              44,
              37,
              108,
              63,
              18,
              38,
              21,
              5,
              3,
              64,
              41,
              45,
              34,
              31,
              32
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.34",
          "10 -0.62",
          "11 0.27",
          "14 0.27",
          "15 0.27",
          "16 0.27",
          "17 0.27",
          "18 0.3",
          "19 0.3",
          "2 -0.34",
          "21 0.41",
          "23 0.28",
          "24 0.54",
          "25 -0.14",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 0.17",
          "32 0.17",
          "33 -0.14",
          "34 0.28",
          "35 0.14",
          "36 0.14",
          "37 1.16",
          "38 0.47",
          "4 -0.56",
          "5 -0.57",
          "6 -0.81",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.81",
          "76 0.15",
          "8 -0.66",
          "9 -0.62"
        }
      },
      {
        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 { 104, 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 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 9 acceptor",
          "3 9 10 38 cation",
          "6 25 27 28 29 30 33 rings",
          "6 6 7 14 15 16 17 rings",
          "6 8 11 12 13 18 19 rings",
          "6 9 10 26 31 32 38 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}