PC-Compounds ::= {
  {
    id {
      id cid 72675832
    },
    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,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        39
      },
      aid2 {
        14,
        22,
        21,
        27,
        82,
        10,
        15,
        18,
        17,
        20,
        21,
        23,
        30,
        33,
        8,
        9,
        10,
        40,
        11,
        41,
        42,
        12,
        43,
        44,
        45,
        46,
        13,
        47,
        48,
        13,
        49,
        50,
        51,
        52,
        15,
        16,
        53,
        55,
        56,
        17,
        19,
        54,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        27,
        29,
        65,
        23,
        25,
        66,
        67,
        24,
        26,
        28,
        26,
        31,
        32,
        68,
        69,
        30,
        34,
        70,
        71,
        72,
        35,
        36,
        73,
        37,
        74,
        75,
        76,
        77,
        38,
        78,
        39,
        79,
        37,
        80,
        81,
        39,
        83,
        84
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 1,
        top 15,
        bottom 16,
        below 53,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 14,
        top 17,
        bottom 19,
        below 54,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 5,
        top 27,
        bottom 29,
        below 65,
        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,
          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,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84
        },
        conformers {
          {
            x {
              { 3647, 10, -4 },
              { 16884, 10, -4 },
              { 5158, 10, -4 },
              { -3158, 10, -3 },
              { 3595, 10, -4 },
              { 32888, 10, -4 },
              { -56005, 10, -4 },
              { -68739, 10, -4 },
              { -53904, 10, -4 },
              { -43844, 10, -4 },
              { -80963, 10, -4 },
              { -66152, 10, -4 },
              { -78803, 10, -4 },
              { -8163, 10, -4 },
              { -19899, 10, -4 },
              { -11546, 10, -4 },
              { 21, 10, -4 },
              { -30512, 10, -4 },
              { -15087, 10, -4 },
              { -6315, 10, -4 },
              { 15186, 10, -4 },
              { 8995, 10, -4 },
              { 25249, 10, -4 },
              { 2962, 10, -3 },
              { 14177, 10, -4 },
              { 23958, 10, -4 },
              { -2, 10, -2 },
              { 39958, 10, -4 },
              { -11881, 10, -4 },
              { 41755, 10, -4 },
              { 9172, 10, -4 },
              { 2851, 10, -3 },
              { 32135, 10, -4 },
              { 47994, 10, -4 },
              { 51173, 10, -4 },
              { 13703, 10, -4 },
              { 23375, 10, -4 },
              { 57448, 10, -4 },
              { 58994, 10, -4 },
              { -57439, 10, -4 },
              { -67507, 10, -4 },
              { -7048, 10, -3 },
              { -45321, 10, -4 },
              { -51748, 10, -4 },
              { -4533, 10, -3 },
              { -43135, 10, -4 },
              { -89725, 10, -4 },
              { -83124, 10, -4 },
              { -67454, 10, -4 },
              { -64544, 10, -4 },
              { -78078, 10, -4 },
              { -87472, 10, -4 },
              { -5682, 10, -4 },
              { -20313, 10, -4 },
              { -21808, 10, -4 },
              { -17349, 10, -4 },
              { 8628, 10, -4 },
              { -273, 10, -3 },
              { -20891, 10, -4 },
              { -38134, 10, -4 },
              { -31693, 10, -4 },
              { -7123, 10, -4 },
              { -24375, 10, -4 },
              { -16654, 10, -4 },
              { -1448, 10, -3 },
              { 1824, 10, -4 },
              { 1744, 10, -3 },
              { -7955, 10, -4 },
              { 7742, 10, -4 },
              { -4644, 10, -4 },
              { -19955, 10, -4 },
              { -16225, 10, -4 },
              { 1639, 10, -4 },
              { 36083, 10, -4 },
              { 25909, 10, -4 },
              { 27957, 10, -4 },
              { 42214, 10, -4 },
              { 46908, 10, -4 },
              { 52437, 10, -4 },
              { 9691, 10, -4 },
              { 26932, 10, -4 },
              { 8771, 10, -4 },
              { 63644, 10, -4 },
              { 66392, 10, -4 }
            },
            y {
              { 9742, 10, -4 },
              { -1315, 10, -3 },
              { -46563, 10, -4 },
              { 11333, 10, -4 },
              { -1935, 10, -3 },
              { -16295, 10, -4 },
              { 8246, 10, -4 },
              { 13559, 10, -4 },
              { -6605, 10, -4 },
              { 16465, 10, -4 },
              { 517, 10, -3 },
              { -14962, 10, -4 },
              { -9597, 10, -4 },
              { 5812, 10, -4 },
              { 15238, 10, -4 },
              { -8826, 10, -4 },
              { -18645, 10, -4 },
              { 161, 10, -2 },
              { -10143, 10, -4 },
              { -25459, 10, -4 },
              { -13746, 10, -4 },
              { 22608, 10, -4 },
              { -8479, 10, -4 },
              { 4591, 10, -4 },
              { 24223, 10, -4 },
              { 15813, 10, -4 },
              { -37212, 10, -4 },
              { 4616, 10, -4 },
              { -15019, 10, -4 },
              { -8607, 10, -4 },
              { 34857, 10, -4 },
              { 18176, 10, -4 },
              { -30758, 10, -4 },
              { 14622, 10, -4 },
              { -12356, 10, -4 },
              { 37081, 10, -4 },
              { 28752, 10, -4 },
              { 11031, 10, -4 },
              { -2264, 10, -4 },
              { 9207, 10, -4 },
              { 13545, 10, -4 },
              { 23966, 10, -4 },
              { -10648, 10, -4 },
              { -7847, 10, -4 },
              { 27122, 10, -4 },
              { 15715, 10, -4 },
              { 8861, 10, -4 },
              { 6337, 10, -4 },
              { -14966, 10, -4 },
              { -25371, 10, -4 },
              { -10932, 10, -4 },
              { -15397, 10, -4 },
              { 5963, 10, -4 },
              { -12107, 10, -4 },
              { 153, 10, -2 },
              { 25652, 10, -4 },
              { -1588, 10, -3 },
              { -28819, 10, -4 },
              { 13743, 10, -4 },
              { 11434, 10, -4 },
              { 26985, 10, -4 },
              { -6228, 10, -4 },
              { -4905, 10, -4 },
              { -20654, 10, -4 },
              { -2937, 10, -3 },
              { 30429, 10, -4 },
              { 24191, 10, -4 },
              { -42317, 10, -4 },
              { -34334, 10, -4 },
              { -11005, 10, -4 },
              { -19441, 10, -4 },
              { -6698, 10, -4 },
              { 41544, 10, -4 },
              { 11778, 10, -4 },
              { -33408, 10, -4 },
              { -34813, 10, -4 },
              { -34808, 10, -4 },
              { 25036, 10, -4 },
              { -22677, 10, -4 },
              { 4534, 10, -3 },
              { 30487, 10, -4 },
              { -53968, 10, -4 },
              { 18714, 10, -4 },
              { -4842, 10, -4 }
            },
            z {
              { -13389, 10, -4 },
              { 24996, 10, -4 },
              { 14173, 10, -4 },
              { -1357, 10, -4 },
              { 7061, 10, -4 },
              { -4579, 10, -4 },
              { -3297, 10, -4 },
              { -10015, 10, -4 },
              { -6545, 10, -4 },
              { -7523, 10, -4 },
              { -636, 10, -3 },
              { -2898, 10, -4 },
              { -9523, 10, -4 },
              { -631, 10, -3 },
              { -9077, 10, -4 },
              { -10304, 10, -4 },
              { -7223, 10, -4 },
              { 12461, 10, -4 },
              { -25197, 10, -4 },
              { 15871, 10, -4 },
              { 12806, 10, -4 },
              { -10359, 10, -4 },
              { 379, 10, -3 },
              { 2163, 10, -4 },
              { 3767, 10, -4 },
              { 945, 10, -3 },
              { 23467, 10, -4 },
              { -769, 10, -3 },
              { 25466, 10, -4 },
              { -1174, 10, -3 },
              { 11485, 10, -4 },
              { 22527, 10, -4 },
              { -5375, 10, -4 },
              { -13547, 10, -4 },
              { -21389, 10, -4 },
              { 24493, 10, -4 },
              { 30005, 10, -4 },
              { -23217, 10, -4 },
              { -27068, 10, -4 },
              { 7547, 10, -4 },
              { -20921, 10, -4 },
              { -703, 10, -3 },
              { -1065, 10, -4 },
              { -17236, 10, -4 },
              { -5337, 10, -4 },
              { -18463, 10, -4 },
              { -11808, 10, -4 },
              { 4331, 10, -4 },
              { 7995, 10, -4 },
              { -5924, 10, -4 },
              { -20387, 10, -4 },
              { -6163, 10, -4 },
              { 4328, 10, -4 },
              { -4605, 10, -4 },
              { -19876, 10, -4 },
              { -6802, 10, -4 },
              { -13326, 10, -4 },
              { -10279, 10, -4 },
              { 17057, 10, -4 },
              { 18782, 10, -4 },
              { 13146, 10, -4 },
              { -3161, 10, -3 },
              { -27627, 10, -4 },
              { -2787, 10, -3 },
              { 9678, 10, -4 },
              { -13038, 10, -4 },
              { -17174, 10, -4 },
              { 29288, 10, -4 },
              { 30399, 10, -4 },
              { 32585, 10, -4 },
              { 3142, 10, -3 },
              { 19985, 10, -4 },
              { 7378, 10, -4 },
              { 27009, 10, -4 },
              { -13949, 10, -4 },
              { 3854, 10, -4 },
              { -6594, 10, -4 },
              { -10651, 10, -4 },
              { -24479, 10, -4 },
              { 30294, 10, -4 },
              { 40118, 10, -4 },
              { 19337, 10, -4 },
              { -27764, 10, -4 },
              { -34604, 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 "0454F1F800000001"
              },
              {
                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 { 1059049, 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 { 50837, 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 {
                  "10165383 225 17676211264762246638",
                  "11115154 58 17703803487196403185",
                  "11421498 54 18196378009170481840",
                  "11578080 2 15911333585124746203",
                  "12166972 35 15985109604125572721",
                  "12788726 201 17843135714514513596",
                  "13726171 33 17388265803851301228",
                  "14068700 675 14404911263021502332",
                  "14787075 74 18335146345204117183",
                  "14955137 171 18060137592308421477",
                  "15001296 14 18056175081773006279",
                  "15721738 202 17275388694602599129",
                  "18681886 176 17703784800305050029",
                  "19319366 153 18335699386958689022",
                  "20465049 17 18343865519535792789",
                  "20511986 3 14345796076199347729",
                  "20775438 99 17914594293168201591",
                  "21927370 108 16744815789249267666",
                  "23559900 14 18261675973847325997",
                  "244849 19 18056766657340674376",
                  "404807 78 17386583482678599819",
                  "4340502 62 12757149086523944237",
                  "437795 51 18340207487547963245",
                  "513532 50 18272079526529475928",
                  "5776283 40 18269280243325412468",
                  "86090 222 18336254730651324761",
                  "9658208 31 18263359351159560539"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 77005, 10, -2 },
                  { 1501, 10, -2 },
                  { 42, 10, -1 },
                  { 282, 10, -2 },
                  { 3037, 10, -2 },
                  { 6, 10, -1 },
                  { 109, 10, -2 },
                  { -37, 10, -2 },
                  { -1166, 10, -2 },
                  { -237, 10, -2 },
                  { 355, 10, -2 },
                  { -315, 10, -2 },
                  { 22, 10, -2 },
                  { 153, 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 { 164154, 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 { 4271, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              57,
              101,
              36,
              89,
              68,
              120,
              62,
              112,
              79,
              51,
              81,
              70,
              23,
              76,
              106,
              80,
              30,
              39,
              100,
              104,
              67,
              49,
              92,
              87,
              107,
              60,
              63,
              102,
              83,
              109,
              85,
              38,
              61,
              94,
              73,
              45,
              113,
              116,
              14,
              91,
              40,
              46,
              59,
              12,
              82,
              58,
              99,
              122,
              95,
              88,
              93,
              16,
              18,
              108,
              54,
              42,
              29,
              13,
              75,
              35,
              117,
              44,
              111,
              53,
              21,
              34,
              118,
              103,
              78,
              105,
              10,
              56,
              72,
              19,
              47,
              24,
              86,
              52,
              6,
              97,
              5,
              25,
              84,
              27,
              124,
              41,
              96,
              55,
              115,
              121,
              2,
              50,
              110,
              31,
              7,
              11,
              77,
              126,
              64,
              66,
              9,
              74,
              15,
              43,
              119,
              69,
              32,
              125,
              123,
              98,
              4,
              22,
              28,
              114,
              3,
              90,
              8,
              48,
              71,
              17,
              26,
              65,
              37,
              20,
              33
            }
          }
        }
      }
    },
    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 -0.56",
          "10 0.27",
          "14 0.28",
          "15 0.27",
          "17 0.3",
          "18 0.27",
          "2 -0.57",
          "20 0.3",
          "21 0.71",
          "22 0.42",
          "23 -0.24",
          "24 -0.05",
          "25 -0.14",
          "26 0.05",
          "27 0.28",
          "3 -0.68",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.26",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.81",
          "5 -0.66",
          "6 0.05",
          "73 0.15",
          "74 0.15",
          "78 0.15",
          "79 0.15",
          "80 0.15",
          "81 0.15",
          "82 0.4",
          "83 0.15",
          "84 0.15"
        }
      },
      {
        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 { 84, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 6 cation",
          "5 6 23 24 28 30 rings",
          "6 25 26 31 32 36 37 rings",
          "6 28 30 34 35 38 39 rings",
          "6 7 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}