PC-Compounds ::= {
  {
    id {
      id cid 60160041
    },
    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,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        38,
        39,
        40,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        43,
        44,
        44,
        45,
        45,
        46
      },
      aid2 {
        9,
        16,
        18,
        27,
        18,
        19,
        25,
        14,
        19,
        22,
        25,
        30,
        72,
        9,
        11,
        12,
        47,
        10,
        48,
        13,
        14,
        18,
        12,
        49,
        50,
        51,
        52,
        15,
        53,
        54,
        17,
        19,
        21,
        55,
        17,
        20,
        56,
        57,
        23,
        24,
        58,
        25,
        59,
        60,
        26,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        28,
        29,
        69,
        70,
        71,
        31,
        33,
        32,
        73,
        35,
        74,
        75,
        34,
        36,
        34,
        76,
        37,
        77,
        78,
        38,
        79,
        80,
        39,
        81,
        39,
        82,
        40,
        83,
        84,
        85,
        41,
        86,
        87,
        42,
        43,
        44,
        88,
        45,
        89,
        46,
        90,
        46,
        91,
        92
      },
      order {
        single,
        single,
        single,
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 8,
        below 48,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 14,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 13,
        top 19,
        bottom 21,
        below 55,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 20,
        bottom 17,
        below 56,
        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,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92
        },
        conformers {
          {
            x {
              { -47918, 10, -4 },
              { -35214, 10, -4 },
              { -21226, 10, -4 },
              { 11327, 10, -4 },
              { 11632, 10, -4 },
              { -6857, 10, -4 },
              { 15536, 10, -4 },
              { -53444, 10, -4 },
              { -43863, 10, -4 },
              { -28931, 10, -4 },
              { -67135, 10, -4 },
              { -56945, 10, -4 },
              { -2387, 10, -3 },
              { -20476, 10, -4 },
              { -8846, 10, -4 },
              { -41295, 10, -4 },
              { -26576, 10, -4 },
              { -27821, 10, -4 },
              { -629, 10, -4 },
              { -43598, 10, -4 },
              { -4564, 10, -4 },
              { 1534, 10, -4 },
              { -58546, 10, -4 },
              { -3676, 10, -3 },
              { 8272, 10, -4 },
              { 814, 10, -3 },
              { -3506, 10, -3 },
              { 14137, 10, -4 },
              { 8136, 10, -4 },
              { 28214, 10, -4 },
              { 20215, 10, -4 },
              { 14113, 10, -4 },
              { 14235, 10, -4 },
              { 20117, 10, -4 },
              { 40041, 10, -4 },
              { 26212, 10, -4 },
              { 20239, 10, -4 },
              { 40677, 10, -4 },
              { 26216, 10, -4 },
              { 52727, 10, -4 },
              { 51991, 10, -4 },
              { 57648, 10, -4 },
              { 45652, 10, -4 },
              { 56966, 10, -4 },
              { 44971, 10, -4 },
              { 50628, 10, -4 },
              { -54461, 10, -4 },
              { -44846, 10, -4 },
              { -69716, 10, -4 },
              { -7543, 10, -3 },
              { -58265, 10, -4 },
              { -52763, 10, -4 },
              { -26124, 10, -4 },
              { -29124, 10, -4 },
              { -6228, 10, -4 },
              { -45984, 10, -4 },
              { -21403, 10, -4 },
              { -39252, 10, -4 },
              { -12126, 10, -4 },
              { -342, 10, -3 },
              { 9609, 10, -4 },
              { -3959, 10, -4 },
              { -63468, 10, -4 },
              { -63557, 10, -4 },
              { -60155, 10, -4 },
              { -40558, 10, -4 },
              { -38634, 10, -4 },
              { -25895, 10, -4 },
              { -41318, 10, -4 },
              { -3919, 10, -3 },
              { -24866, 10, -4 },
              { 1189, 10, -3 },
              { 3887, 10, -4 },
              { 28924, 10, -4 },
              { 28268, 10, -4 },
              { 1416, 10, -3 },
              { 9847, 10, -4 },
              { 24745, 10, -4 },
              { 38943, 10, -4 },
              { 49314, 10, -4 },
              { 30946, 10, -4 },
              { 20277, 10, -4 },
              { 31475, 10, -4 },
              { 41452, 10, -4 },
              { 30896, 10, -4 },
              { 53202, 10, -4 },
              { 62055, 10, -4 },
              { 62712, 10, -4 },
              { 41271, 10, -4 },
              { 61389, 10, -4 },
              { 40043, 10, -4 },
              { 50099, 10, -4 }
            },
            y {
              { -6679, 10, -4 },
              { 2022, 10, -3 },
              { 2073, 10, -4 },
              { 11797, 10, -4 },
              { 42947, 10, -4 },
              { -2077, 10, -4 },
              { 36739, 10, -4 },
              { 16299, 10, -4 },
              { 5473, 10, -4 },
              { 8163, 10, -4 },
              { 16776, 10, -4 },
              { 27194, 10, -4 },
              { 20733, 10, -4 },
              { -3883, 10, -4 },
              { 22909, 10, -4 },
              { -18161, 10, -4 },
              { -1591, 10, -3 },
              { 9544, 10, -4 },
              { 10395, 10, -4 },
              { -29634, 10, -4 },
              { 29138, 10, -4 },
              { -13903, 10, -4 },
              { -32064, 10, -4 },
              { -26807, 10, -4 },
              { 37058, 10, -4 },
              { -18715, 10, -4 },
              { 22694, 10, -4 },
              { -31383, 10, -4 },
              { -10054, 10, -4 },
              { 43473, 10, -4 },
              { -35321, 10, -4 },
              { -13927, 10, -4 },
              { -40228, 10, -4 },
              { -26476, 10, -4 },
              { 34616, 10, -4 },
              { -47989, 10, -4 },
              { -52776, 10, -4 },
              { 21775, 10, -4 },
              { -56649, 10, -4 },
              { 1321, 10, -3 },
              { 8896, 10, -4 },
              { 16856, 10, -4 },
              { -3058, 10, -4 },
              { 12861, 10, -4 },
              { -7053, 10, -4 },
              { 906, 10, -4 },
              { 17654, 10, -4 },
              { 4037, 10, -4 },
              { 9435, 10, -4 },
              { 19838, 10, -4 },
              { 37181, 10, -4 },
              { 26886, 10, -4 },
              { 19787, 10, -4 },
              { 29751, 10, -4 },
              { 2979, 10, -3 },
              { -20573, 10, -4 },
              { -24975, 10, -4 },
              { -38825, 10, -4 },
              { 3627, 10, -3 },
              { 215, 10, -2 },
              { -11061, 10, -4 },
              { -21614, 10, -4 },
              { -23588, 10, -4 },
              { -33874, 10, -4 },
              { -40881, 10, -4 },
              { -17677, 10, -4 },
              { -35042, 10, -4 },
              { -25966, 10, -4 },
              { 31435, 10, -4 },
              { 14114, 10, -4 },
              { 24833, 10, -4 },
              { 31642, 10, -4 },
              { -127, 10, -4 },
              { 46508, 10, -4 },
              { 52544, 10, -4 },
              { -7162, 10, -4 },
              { -37674, 10, -4 },
              { -29285, 10, -4 },
              { 32294, 10, -4 },
              { 40331, 10, -4 },
              { -51224, 10, -4 },
              { -59515, 10, -4 },
              { 15947, 10, -4 },
              { 24321, 10, -4 },
              { -66416, 10, -4 },
              { 4359, 10, -4 },
              { 18711, 10, -4 },
              { 26144, 10, -4 },
              { -936, 10, -3 },
              { 19048, 10, -4 },
              { -16365, 10, -4 },
              { -2208, 10, -4 }
            },
            z {
              { 1933, 10, -4 },
              { -14368, 10, -4 },
              { -17312, 10, -4 },
              { 15842, 10, -4 },
              { 8741, 10, -4 },
              { 11619, 10, -4 },
              { -13311, 10, -4 },
              { 4113, 10, -4 },
              { 8344, 10, -4 },
              { 4823, 10, -4 },
              { 10234, 10, -4 },
              { 1382, 10, -3 },
              { 119, 10, -2 },
              { 8676, 10, -4 },
              { 10527, 10, -4 },
              { 7269, 10, -4 },
              { 9628, 10, -4 },
              { -10213, 10, -4 },
              { 12992, 10, -4 },
              { -2489, 10, -4 },
              { -2761, 10, -4 },
              { 13984, 10, -4 },
              { -4541, 10, -4 },
              { -1586, 10, -3 },
              { -1498, 10, -4 },
              { 1389, 10, -4 },
              { -28462, 10, -4 },
              { 497, 10, -4 },
              { -9549, 10, -4 },
              { -14964, 10, -4 },
              { -11662, 10, -4 },
              { -21506, 10, -4 },
              { 11405, 10, -4 },
              { -2257, 10, -3 },
              { -11183, 10, -4 },
              { -12554, 10, -4 },
              { 1034, 10, -3 },
              { -19508, 10, -4 },
              { -1616, 10, -4 },
              { -15539, 10, -4 },
              { -1115, 10, -4 },
              { 8845, 10, -4 },
              { 2272, 10, -4 },
              { 22193, 10, -4 },
              { 15618, 10, -4 },
              { 25579, 10, -4 },
              { -6544, 10, -4 },
              { 19213, 10, -4 },
              { 17769, 10, -4 },
              { 3974, 10, -4 },
              { 9843, 10, -4 },
              { 23804, 10, -4 },
              { 22626, 10, -4 },
              { 854, 10, -3 },
              { 18688, 10, -4 },
              { 16896, 10, -4 },
              { 12505, 10, -4 },
              { 1663, 10, -4 },
              { -6263, 10, -4 },
              { -10506, 10, -4 },
              { 20871, 10, -4 },
              { 19379, 10, -4 },
              { -9428, 10, -4 },
              { 5026, 10, -4 },
              { -10841, 10, -4 },
              { -2056, 10, -3 },
              { -22848, 10, -4 },
              { -14868, 10, -4 },
              { -30444, 10, -4 },
              { -3385, 10, -3 },
              { -31813, 10, -4 },
              { -21305, 10, -4 },
              { -9503, 10, -4 },
              { -25463, 10, -4 },
              { -8822, 10, -4 },
              { -30005, 10, -4 },
              { 21005, 10, -4 },
              { -32007, 10, -4 },
              { -55, 10, -3 },
              { -12414, 10, -4 },
              { -21801, 10, -4 },
              { 18859, 10, -4 },
              { -18244, 10, -4 },
              { -30145, 10, -4 },
              { -2435, 10, -4 },
              { -22007, 10, -4 },
              { -17311, 10, -4 },
              { 6359, 10, -4 },
              { -5404, 10, -4 },
              { 29947, 10, -4 },
              { 18255, 10, -4 },
              { 3597, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0395F8290000000A"
              },
              {
                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 { 1324025, 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 { 55871, 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 18342464763503259337",
                  "11135926 11 18341883052820971522",
                  "11445158 3 18042954561964980326",
                  "11578080 2 18116988897352510167",
                  "12355185 1 17911793888291137799",
                  "15001296 14 17976539743442917660",
                  "15297060 5 18272092716864717696",
                  "15484559 13 17120838299740963399",
                  "15968369 153 17552075521207135082",
                  "20764821 26 18337400442783568948",
                  "20775438 99 17760614041653857444",
                  "22311459 1 18412545392827581057",
                  "23559900 14 18054786187485829466",
                  "5109719 28 18266198251912355697"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 90735, 10, -2 },
                  { 1307, 10, -2 },
                  { 724, 10, -2 },
                  { 226, 10, -2 },
                  { 566, 10, -2 },
                  { 583, 10, -2 },
                  { -55, 10, -2 },
                  { -482, 10, -2 },
                  { 279, 10, -2 },
                  { -467, 10, -2 },
                  { -173, 10, -2 },
                  { -143, 10, -2 },
                  { -59, 10, -2 },
                  { -107, 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 { 1957562, 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 { 493, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              10,
              30,
              150,
              146,
              175,
              154,
              62,
              180,
              196,
              104,
              188,
              65,
              61,
              26,
              66,
              142,
              189,
              106,
              174,
              69,
              203,
              207,
              170,
              115,
              141,
              88,
              152,
              98,
              166,
              143,
              147,
              213,
              28,
              122,
              163,
              33,
              208,
              108,
              24,
              218,
              229,
              209,
              18,
              127,
              168,
              50,
              119,
              105,
              22,
              130,
              186,
              191,
              231,
              193,
              78,
              116,
              120,
              133,
              75,
              185,
              238,
              220,
              8,
              157,
              87,
              202,
              68,
              34,
              129,
              82,
              81,
              149,
              151,
              158,
              187,
              57,
              138,
              228,
              86,
              84,
              107,
              179,
              212,
              176,
              110,
              2,
              184,
              222,
              63,
              200,
              58,
              235,
              15,
              41,
              155,
              3,
              162,
              211,
              234,
              21,
              140,
              54,
              148,
              128,
              23,
              9,
              40,
              164,
              232,
              85,
              226,
              144,
              121,
              59,
              95,
              113,
              167,
              210,
              177,
              31,
              5,
              221,
              102,
              165,
              19,
              92,
              197,
              178,
              89,
              29,
              79,
              145,
              76,
              25,
              126,
              172,
              80,
              35,
              201,
              224,
              77,
              96,
              236,
              199,
              101,
              39,
              131,
              103,
              181,
              46,
              90,
              118,
              223,
              132,
              134,
              14,
              109,
              1,
              49,
              20,
              111,
              124,
              99,
              71,
              183,
              12,
              137,
              195,
              214,
              4,
              45,
              42,
              204,
              153,
              67,
              216,
              217,
              91,
              16,
              192,
              70,
              32,
              17,
              53,
              233,
              194,
              48,
              38,
              205,
              206,
              36,
              47,
              100,
              230,
              160,
              56,
              159,
              37,
              7,
              171,
              93,
              117,
              239,
              182,
              43,
              52,
              215,
              11,
              97,
              13,
              225,
              51,
              73,
              125,
              161,
              112,
              190,
              44,
              139,
              123,
              173,
              198,
              114,
              55,
              136,
              94,
              6,
              219,
              135,
              83,
              72,
              27,
              237,
              227,
              74,
              60,
              156,
              64,
              169
            }
          }
        }
      }
    },
    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 {
          "57",
          "1 -0.56",
          "10 0.2",
          "11 -0.2",
          "12 -0.2",
          "14 -0.03",
          "15 0.06",
          "16 0.42",
          "17 -0.29",
          "18 0.66",
          "19 0.57",
          "2 -0.43",
          "21 0.06",
          "22 0.44",
          "25 0.57",
          "26 -0.14",
          "27 0.28",
          "29 -0.15",
          "3 -0.57",
          "30 0.3",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "36 -0.15",
          "37 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 0.14",
          "41 -0.14",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "45 -0.15",
          "46 -0.15",
          "47 0.1",
          "49 0.1",
          "5 -0.57",
          "50 0.1",
          "51 0.1",
          "52 0.1",
          "57 0.15",
          "6 -0.47",
          "7 -0.73",
          "72 0.37",
          "73 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "8 -0.19",
          "81 0.15",
          "82 0.15",
          "85 0.15",
          "88 0.15",
          "89 0.15",
          "9 0.38",
          "90 0.15",
          "91 0.15",
          "92 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 { 158, 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 {
          "11",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "3 20 23 24 hydrophobe",
          "6 1 9 10 14 16 17 rings",
          "6 26 28 29 31 32 34 rings",
          "6 28 31 33 36 37 39 rings",
          "6 41 42 43 44 45 46 rings",
          "6 6 10 13 14 15 19 rings"
        }
      }
    },
    count {
      heavy-atom 46,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}