PC-Compounds ::= {
  {
    id {
      id cid 72674797
    },
    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
      },
      element {
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        42,
        42
      },
      aid2 {
        10,
        18,
        16,
        23,
        76,
        39,
        42,
        41,
        42,
        11,
        13,
        16,
        12,
        25,
        26,
        15,
        22,
        27,
        10,
        11,
        14,
        43,
        12,
        44,
        45,
        46,
        47,
        48,
        23,
        24,
        49,
        50,
        51,
        52,
        16,
        17,
        19,
        20,
        21,
        53,
        54,
        21,
        28,
        22,
        29,
        30,
        31,
        55,
        56,
        57,
        58,
        59,
        32,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        33,
        68,
        34,
        69,
        35,
        70,
        36,
        71,
        37,
        38,
        35,
        72,
        36,
        73,
        74,
        75,
        39,
        77,
        40,
        78,
        41,
        41,
        79,
        80,
        81
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 14,
        below 43,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 12,
        below 44,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 23,
        bottom 24,
        below 49,
        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
        },
        conformers {
          {
            x {
              { 1987, 10, -4 },
              { 33995, 10, -4 },
              { 18262, 10, -4 },
              { -50277, 10, -4 },
              { -51069, 10, -4 },
              { 21755, 10, -4 },
              { -17049, 10, -4 },
              { 3928, 10, -4 },
              { 15917, 10, -4 },
              { 5376, 10, -4 },
              { 11029, 10, -4 },
              { -7734, 10, -4 },
              { 31004, 10, -4 },
              { 20355, 10, -4 },
              { 1492, 10, -3 },
              { 24311, 10, -4 },
              { 15106, 10, -4 },
              { 8515, 10, -4 },
              { 25307, 10, -4 },
              { 4029, 10, -4 },
              { 22372, 10, -4 },
              { -2826, 10, -4 },
              { 31334, 10, -4 },
              { 44889, 10, -4 },
              { -30842, 10, -4 },
              { -13821, 10, -4 },
              { 225, 10, -4 },
              { 38456, 10, -4 },
              { -792, 10, -4 },
              { 32819, 10, -4 },
              { -14336, 10, -4 },
              { -36203, 10, -4 },
              { 48655, 10, -4 },
              { -12288, 10, -4 },
              { 45842, 10, -4 },
              { -1896, 10, -3 },
              { -40674, 10, -4 },
              { -36665, 10, -4 },
              { -45508, 10, -4 },
              { -41606, 10, -4 },
              { -45961, 10, -4 },
              { -53778, 10, -4 },
              { 24729, 10, -4 },
              { 9859, 10, -4 },
              { 2939, 10, -4 },
              { 6785, 10, -4 },
              { -11967, 10, -4 },
              { -6041, 10, -4 },
              { 27364, 10, -4 },
              { 2266, 10, -3 },
              { 12649, 10, -4 },
              { 29421, 10, -4 },
              { 2326, 10, -4 },
              { 8543, 10, -4 },
              { 37884, 10, -4 },
              { 34937, 10, -4 },
              { 50017, 10, -4 },
              { 44568, 10, -4 },
              { 5126, 10, -3 },
              { -31713, 10, -4 },
              { -37502, 10, -4 },
              { -3797, 10, -4 },
              { -14498, 10, -4 },
              { -20695, 10, -4 },
              { -8598, 10, -4 },
              { 838, 10, -3 },
              { -1991, 10, -4 },
              { 40889, 10, -4 },
              { 4304, 10, -4 },
              { 30866, 10, -4 },
              { -19579, 10, -4 },
              { 58776, 10, -4 },
              { -16034, 10, -4 },
              { 53762, 10, -4 },
              { -27883, 10, -4 },
              { 18903, 10, -4 },
              { -40381, 10, -4 },
              { -33217, 10, -4 },
              { -41979, 10, -4 },
              { -48082, 10, -4 },
              { -64469, 10, -4 }
            },
            y {
              { 12043, 10, -4 },
              { -15781, 10, -4 },
              { 537, 10, -4 },
              { -403, 10, -4 },
              { -1733, 10, -3 },
              { 3875, 10, -4 },
              { 32624, 10, -4 },
              { -21988, 10, -4 },
              { 22426, 10, -4 },
              { 246, 10, -2 },
              { 12703, 10, -4 },
              { 30636, 10, -4 },
              { 9582, 10, -4 },
              { 35843, 10, -4 },
              { -14669, 10, -4 },
              { -9118, 10, -4 },
              { -14611, 10, -4 },
              { 9363, 10, -4 },
              { -781, 10, -3 },
              { -22469, 10, -4 },
              { 3467, 10, -4 },
              { -26827, 10, -4 },
              { 1149, 10, -4 },
              { 10785, 10, -4 },
              { 33208, 10, -4 },
              { 44851, 10, -4 },
              { -24756, 10, -4 },
              { -12756, 10, -4 },
              { -26393, 10, -4 },
              { 9461, 10, -4 },
              { -34762, 10, -4 },
              { 1953, 10, -3 },
              { -661, 10, -3 },
              { -34327, 10, -4 },
              { 45, 10, -2 },
              { -3842, 10, -3 },
              { 16762, 10, -4 },
              { 9655, 10, -4 },
              { 4089, 10, -4 },
              { -3102, 10, -4 },
              { -5577, 10, -4 },
              { -13982, 10, -4 },
              { 18, 10, -1 },
              { 31271, 10, -4 },
              { 6407, 10, -4 },
              { 18097, 10, -4 },
              { 23614, 10, -4 },
              { 4001, 10, -3 },
              { 19546, 10, -4 },
              { 43041, 10, -4 },
              { 4022, 10, -3 },
              { 34748, 10, -4 },
              { 2148, 10, -4 },
              { 18399, 10, -4 },
              { 5902, 10, -4 },
              { -906, 10, -3 },
              { 1194, 10, -4 },
              { 15556, 10, -4 },
              { 1696, 10, -3 },
              { 4004, 10, -3 },
              { 37265, 10, -4 },
              { 44444, 10, -4 },
              { 538, 10, -2 },
              { 4611, 10, -3 },
              { -18753, 10, -4 },
              { -22248, 10, -4 },
              { -35418, 10, -4 },
              { -21485, 10, -4 },
              { -23319, 10, -4 },
              { 18129, 10, -4 },
              { -38017, 10, -4 },
              { -10517, 10, -4 },
              { -37316, 10, -4 },
              { 9299, 10, -4 },
              { -44566, 10, -4 },
              { -4664, 10, -4 },
              { 24253, 10, -4 },
              { 11842, 10, -4 },
              { -10745, 10, -4 },
              { -20776, 10, -4 },
              { -15434, 10, -4 }
            },
            z {
              { 12663, 10, -4 },
              { -19374, 10, -4 },
              { -48566, 10, -4 },
              { -23055, 10, -4 },
              { -5919, 10, -4 },
              { -20522, 10, -4 },
              { 12563, 10, -4 },
              { -9994, 10, -4 },
              { -4542, 10, -4 },
              { 6618, 10, -4 },
              { -15546, 10, -4 },
              { 1582, 10, -4 },
              { -30244, 10, -4 },
              { -105, 10, -2 },
              { -6142, 10, -4 },
              { -15687, 10, -4 },
              { 7748, 10, -4 },
              { 25053, 10, -4 },
              { 15604, 10, -4 },
              { 12282, 10, -4 },
              { 23586, 10, -4 },
              { 947, 10, -4 },
              { -42972, 10, -4 },
              { -24096, 10, -4 },
              { 7643, 10, -4 },
              { 19971, 10, -4 },
              { -23748, 10, -4 },
              { 15112, 10, -4 },
              { 24956, 10, -4 },
              { 30856, 10, -4 },
              { 1618, 10, -4 },
              { 4347, 10, -4 },
              { 22351, 10, -4 },
              { 25798, 10, -4 },
              { 30211, 10, -4 },
              { 14284, 10, -4 },
              { -8596, 10, -4 },
              { 14344, 10, -4 },
              { -11126, 10, -4 },
              { 11515, 10, -4 },
              { -1341, 10, -4 },
              { -19682, 10, -4 },
              { 231, 10, -4 },
              { 1408, 10, -3 },
              { -11773, 10, -4 },
              { -24099, 10, -4 },
              { -5693, 10, -4 },
              { -3848, 10, -4 },
              { -32982, 10, -4 },
              { -2571, 10, -4 },
              { -16921, 10, -4 },
              { -165, 10, -2 },
              { 30489, 10, -4 },
              { 31275, 10, -4 },
              { -50362, 10, -4 },
              { -41541, 10, -4 },
              { -22957, 10, -4 },
              { -14249, 10, -4 },
              { -30532, 10, -4 },
              { -914, 10, -4 },
              { 15388, 10, -4 },
              { 24335, 10, -4 },
              { 13677, 10, -4 },
              { 28418, 10, -4 },
              { -26115, 10, -4 },
              { -30549, 10, -4 },
              { -24714, 10, -4 },
              { 9087, 10, -4 },
              { 34045, 10, -4 },
              { 3713, 10, -3 },
              { -7305, 10, -4 },
              { 21868, 10, -4 },
              { 35551, 10, -4 },
              { 35885, 10, -4 },
              { 15145, 10, -4 },
              { -56757, 10, -4 },
              { -16434, 10, -4 },
              { 24422, 10, -4 },
              { 19194, 10, -4 },
              { -26128, 10, -4 },
              { -2161, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0454EDED00000001"
              },
              {
                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 { 1278898, 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 { 66219, 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 {
                  "10581848 31 18186799209814517074",
                  "11285246 1 17195771812015994846",
                  "11513181 2 17984403171026248275",
                  "11578080 2 17416706815318067002",
                  "12156800 1 18336553832353165944",
                  "13636023 51 15769492041578380929",
                  "161222 10 18339922598082639257",
                  "17809404 112 18056457501337047733",
                  "17909252 39 17489596644652034837",
                  "17974551 9 17612842178556659202",
                  "18603816 31 14965382655040960934",
                  "20764821 26 18264505021386169571",
                  "22121540 332 17988065816805784808",
                  "35225 105 17833252496270500159",
                  "392239 28 18196633134380127971",
                  "469060 322 17025130961754409258",
                  "46939830 39 17023173878232958806",
                  "57527358 35 15936407884104846347"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 82005, 10, -2 },
                  { 924, 10, -2 },
                  { 485, 10, -2 },
                  { 428, 10, -2 },
                  { 725, 10, -2 },
                  { 12, 10, -2 },
                  { 322, 10, -2 },
                  { 67, 10, -2 },
                  { 178, 10, -2 },
                  { 261, 10, -2 },
                  { -232, 10, -2 },
                  { -495, 10, -2 },
                  { 77, 10, -2 },
                  { -213, 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 { 179106, 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 { 4469, 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,
              65,
              9,
              20,
              227,
              72,
              126,
              171,
              66,
              95,
              218,
              37,
              200,
              209,
              120,
              139,
              71,
              206,
              33,
              136,
              203,
              263,
              90,
              244,
              148,
              152,
              27,
              207,
              39,
              283,
              121,
              45,
              247,
              223,
              234,
              132,
              175,
              189,
              235,
              191,
              249,
              67,
              100,
              172,
              165,
              142,
              76,
              230,
              289,
              275,
              205,
              4,
              122,
              183,
              61,
              258,
              245,
              41,
              185,
              211,
              213,
              15,
              129,
              18,
              146,
              57,
              178,
              208,
              161,
              240,
              149,
              241,
              180,
              192,
              144,
              224,
              253,
              243,
              58,
              131,
              169,
              265,
              141,
              138,
              232,
              219,
              49,
              210,
              42,
              106,
              217,
              260,
              112,
              277,
              237,
              29,
              256,
              291,
              212,
              22,
              251,
              94,
              14,
              276,
              261,
              60,
              252,
              259,
              199,
              233,
              80,
              177,
              103,
              231,
              246,
              288,
              198,
              262,
              242,
              264,
              125,
              248,
              5,
              285,
              176,
              124,
              170,
              92,
              107,
              193,
              24,
              88,
              214,
              135,
              52,
              278,
              12,
              34,
              114,
              147,
              194,
              79,
              151,
              3,
              153,
              47,
              75,
              280,
              123,
              196,
              84,
              179,
              133,
              98,
              168,
              8,
              38,
              255,
              96,
              225,
              97,
              25,
              73,
              140,
              290,
              195,
              86,
              238,
              50,
              202,
              113,
              31,
              150,
              87,
              173,
              13,
              55,
              78,
              164,
              68,
              43,
              197,
              190,
              17,
              64,
              157,
              158,
              272,
              159,
              119,
              188,
              156,
              254,
              6,
              137,
              282,
              83,
              23,
              118,
              110,
              89,
              63,
              187,
              266,
              28,
              51,
              128,
              104,
              85,
              201,
              16,
              56,
              274,
              166,
              167,
              19,
              204,
              81,
              105,
              269,
              30,
              48,
              221,
              26,
              21,
              116,
              35,
              228,
              250,
              10,
              220,
              2,
              273,
              32,
              284,
              174,
              70,
              46,
              91,
              239,
              271,
              36,
              287,
              222,
              216,
              186,
              115,
              270,
              257,
              155,
              62,
              111,
              184,
              127,
              54,
              117,
              11,
              182,
              236,
              292,
              59,
              7,
              268,
              74,
              40,
              281,
              109,
              82,
              101,
              154,
              93,
              69,
              108,
              99,
              143,
              279,
              226,
              286,
              229,
              130,
              145,
              215,
              162,
              102,
              163,
              134,
              53,
              44,
              77,
              160,
              267,
              181
            }
          }
        }
      }
    },
    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 {
          "50",
          "1 -0.56",
          "10 0.28",
          "11 0.3",
          "12 0.27",
          "13 0.3",
          "15 -0.24",
          "16 0.71",
          "17 -0.05",
          "18 0.42",
          "19 0.05",
          "2 -0.57",
          "21 -0.14",
          "22 -0.15",
          "23 0.28",
          "25 0.41",
          "26 0.27",
          "27 0.26",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 -0.15",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 0.08",
          "4 -0.36",
          "40 -0.15",
          "41 0.08",
          "42 0.56",
          "5 -0.36",
          "6 -0.66",
          "68 0.15",
          "69 0.15",
          "7 -0.81",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.4",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 0.05"
        }
      },
      {
        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 { 78, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 8 cation",
          "5 4 5 39 41 42 rings",
          "5 8 15 17 20 22 rings",
          "6 19 21 28 30 33 35 rings",
          "6 20 22 29 31 34 36 rings",
          "6 32 37 38 39 40 41 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      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
    }
  }
}