PC-Compounds ::= {
  {
    id {
      id cid 1142597
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        23,
        24,
        31,
        34,
        33,
        35,
        11,
        20,
        24,
        16,
        23,
        57,
        8,
        9,
        26,
        27,
        10,
        27,
        12,
        13,
        36,
        14,
        37,
        38,
        15,
        39,
        40,
        17,
        42,
        43,
        17,
        44,
        45,
        18,
        19,
        41,
        46,
        47,
        21,
        48,
        49,
        22,
        50,
        51,
        23,
        25,
        52,
        22,
        53,
        54,
        55,
        56,
        26,
        58,
        59,
        60,
        61,
        62,
        28,
        29,
        30,
        31,
        63,
        32,
        64,
        33,
        33,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 5,
        top 25,
        bottom 23,
        below 52,
        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
        },
        conformers {
          {
            x {
              { 5404, 10, -3 },
              { 11228, 10, -4 },
              { -54329, 10, -4 },
              { -76249, 10, -4 },
              { 30024, 10, -4 },
              { 32526, 10, -4 },
              { -6279, 10, -4 },
              { -15096, 10, -4 },
              { -11137, 10, -4 },
              { -24036, 10, -4 },
              { 38808, 10, -4 },
              { 3467, 10, -3 },
              { 39065, 10, -4 },
              { 43479, 10, -4 },
              { 4788, 10, -3 },
              { 35449, 10, -4 },
              { 4375, 10, -3 },
              { 33167, 10, -4 },
              { 2583, 10, -3 },
              { 36395, 10, -4 },
              { 18136, 10, -4 },
              { 13505, 10, -4 },
              { 42203, 10, -4 },
              { 16315, 10, -4 },
              { 47202, 10, -4 },
              { 783, 10, -3 },
              { -26079, 10, -4 },
              { -38938, 10, -4 },
              { -40454, 10, -4 },
              { -49939, 10, -4 },
              { -5297, 10, -3 },
              { -62457, 10, -4 },
              { -63973, 10, -4 },
              { -42594, 10, -4 },
              { -86969, 10, -4 },
              { 49065, 10, -4 },
              { 24285, 10, -4 },
              { 3539, 10, -3 },
              { 42815, 10, -4 },
              { 29102, 10, -4 },
              { 45813, 10, -4 },
              { 5369, 10, -3 },
              { 39838, 10, -4 },
              { 47329, 10, -4 },
              { 58343, 10, -4 },
              { 33808, 10, -4 },
              { 50684, 10, -4 },
              { 36562, 10, -4 },
              { 38482, 10, -4 },
              { 23302, 10, -4 },
              { 30287, 10, -4 },
              { 29152, 10, -4 },
              { 13016, 10, -4 },
              { 15824, 10, -4 },
              { 9204, 10, -4 },
              { 574, 10, -3 },
              { 2289, 10, -3 },
              { 43158, 10, -4 },
              { 51064, 10, -4 },
              { 55827, 10, -4 },
              { 8168, 10, -4 },
              { 11317, 10, -4 },
              { -31686, 10, -4 },
              { -4906, 10, -3 },
              { -70546, 10, -4 },
              { -38683, 10, -4 },
              { -35016, 10, -4 },
              { -45518, 10, -4 },
              { -85303, 10, -4 },
              { -88966, 10, -4 },
              { -95965, 10, -4 }
            },
            y {
              { 1352, 10, -3 },
              { -19191, 10, -4 },
              { 20542, 10, -4 },
              { 3834, 10, -4 },
              { -9869, 10, -4 },
              { 18154, 10, -4 },
              { -11697, 10, -4 },
              { -3715, 10, -4 },
              { -23209, 10, -4 },
              { -22959, 10, -4 },
              { -14113, 10, -4 },
              { -7688, 10, -4 },
              { -29384, 10, -4 },
              { -12419, 10, -4 },
              { -34078, 10, -4 },
              { 30968, 10, -4 },
              { -27643, 10, -4 },
              { 42374, 10, -4 },
              { 34311, 10, -4 },
              { -2413, 10, -4 },
              { 44956, 10, -4 },
              { 40164, 10, -4 },
              { 10401, 10, -4 },
              { -1292, 10, -3 },
              { -10684, 10, -4 },
              { -8063, 10, -4 },
              { -11193, 10, -4 },
              { -7317, 10, -4 },
              { 485, 10, -3 },
              { -15702, 10, -4 },
              { 8632, 10, -4 },
              { -11919, 10, -4 },
              { 248, 10, -4 },
              { 28524, 10, -4 },
              { -5301, 10, -4 },
              { -10791, 10, -4 },
              { -9854, 10, -4 },
              { 3214, 10, -4 },
              { -33695, 10, -4 },
              { -33655, 10, -4 },
              { 30869, 10, -4 },
              { -8678, 10, -4 },
              { -8163, 10, -4 },
              { -44988, 10, -4 },
              { -31583, 10, -4 },
              { -31282, 10, -4 },
              { -30695, 10, -4 },
              { 40138, 10, -4 },
              { 51334, 10, -4 },
              { 25698, 10, -4 },
              { 41969, 10, -4 },
              { 558, 10, -4 },
              { 39231, 10, -4 },
              { 55529, 10, -4 },
              { 48325, 10, -4 },
              { 3251, 10, -3 },
              { 14952, 10, -4 },
              { -20269, 10, -4 },
              { -5382, 10, -4 },
              { -12798, 10, -4 },
              { 285, 10, -3 },
              { -12548, 10, -4 },
              { 11114, 10, -4 },
              { -25241, 10, -4 },
              { -18925, 10, -4 },
              { 3173, 10, -3 },
              { 23527, 10, -4 },
              { 37604, 10, -4 },
              { -14826, 10, -4 },
              { -6629, 10, -4 },
              { -853, 10, -4 }
            },
            z {
              { 11486, 10, -4 },
              { -4608, 10, -4 },
              { -1287, 10, -3 },
              { -9293, 10, -4 },
              { 529, 10, -3 },
              { 413, 10, -3 },
              { 14961, 10, -4 },
              { 8778, 10, -4 },
              { 19807, 10, -4 },
              { 16682, 10, -4 },
              { -5344, 10, -4 },
              { -18605, 10, -4 },
              { -6392, 10, -4 },
              { -30139, 10, -4 },
              { -17935, 10, -4 },
              { -1806, 10, -4 },
              { -31142, 10, -4 },
              { 8029, 10, -4 },
              { -13145, 10, -4 },
              { 16194, 10, -4 },
              { 749, 10, -3 },
              { -6271, 10, -4 },
              { 10363, 10, -4 },
              { 4722, 10, -4 },
              { 2298, 10, -3 },
              { 16341, 10, -4 },
              { 10106, 10, -4 },
              { 511, 10, -3 },
              { -154, 10, -3 },
              { 6904, 10, -4 },
              { -6398, 10, -4 },
              { 2049, 10, -4 },
              { -4603, 10, -4 },
              { -14286, 10, -4 },
              { -7045, 10, -4 },
              { -3382, 10, -4 },
              { -21274, 10, -4 },
              { -1796, 10, -3 },
              { 2972, 10, -4 },
              { -7884, 10, -4 },
              { -5352, 10, -4 },
              { -28697, 10, -4 },
              { -3956, 10, -3 },
              { -1881, 10, -3 },
              { -15778, 10, -4 },
              { -34015, 10, -4 },
              { -3906, 10, -3 },
              { 18193, 10, -4 },
              { 4593, 10, -4 },
              { -19408, 10, -4 },
              { -19613, 10, -4 },
              { 2381, 10, -3 },
              { 15314, 10, -4 },
              { 9127, 10, -4 },
              { -12168, 10, -4 },
              { -5132, 10, -4 },
              { 4136, 10, -4 },
              { 26413, 10, -4 },
              { 31763, 10, -4 },
              { 16584, 10, -4 },
              { 17051, 10, -4 },
              { 25698, 10, -4 },
              { -275, 10, -3 },
              { 12048, 10, -4 },
              { 3806, 10, -4 },
              { -4569, 10, -4 },
              { -20419, 10, -4 },
              { -19663, 10, -4 },
              { -12192, 10, -4 },
              { 3643, 10, -4 },
              { -11427, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00116F4500000001"
              },
              {
                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 { 916148, 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 { 50752, 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 {
                  "10556698 54 18045759244809481973",
                  "10864689 126 17757261588279050981",
                  "1200032 147 14057298514485362270",
                  "12596602 18 13190353357080808221",
                  "14347329 18 17168440258919484047",
                  "14537116 161 18335704893338618029",
                  "15082195 135 18343310291981094090",
                  "15264996 44 18410864277696547813",
                  "16067689 134 17833827171850000789",
                  "16067689 302 18192993941184585039",
                  "16988056 13 18411709794202311532",
                  "20715895 44 18335133245496050361",
                  "21315764 268 17968081024459925169",
                  "21857420 4 18336275565812224748",
                  "21860390 5 18411422851710971484",
                  "21968339 14 18341907332983330572",
                  "23516275 100 18116143549464528253",
                  "23559900 14 18341062873298243458",
                  "25223398 141 16662030444810275756",
                  "3044373 193 18343866641044541935",
                  "3298306 158 18050007984839627057",
                  "34797466 226 18342454855340436219",
                  "376196 1 17977662344846539096",
                  "4066623 53 18263651671782755486",
                  "437795 70 17981620272804628436",
                  "46194498 28 18413386557939922335",
                  "5081480 168 18125754273074377004",
                  "508180 173 18188502254493662697",
                  "5109719 28 18334579083668105091",
                  "513532 50 18410016567738588092",
                  "5223283 242 18268444438130347355",
                  "5951187 136 18260546766430186498",
                  "60123966 16 18412829113797120366"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66692, 10, -2 },
                  { 1808, 10, -2 },
                  { 512, 10, -2 },
                  { 234, 10, -2 },
                  { 3857, 10, -2 },
                  { 614, 10, -2 },
                  { 85, 10, -2 },
                  { -352, 10, -2 },
                  { 604, 10, -2 },
                  { -79, 10, -1 },
                  { 14, 10, -1 },
                  { -337, 10, -2 },
                  { -158, 10, -2 },
                  { 444, 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 { 1402508, 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 { 376, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              65,
              29,
              55,
              47,
              37,
              36,
              81,
              61,
              71,
              39,
              8,
              78,
              57,
              45,
              56,
              77,
              19,
              42,
              64,
              43,
              13,
              53,
              79,
              34,
              32,
              21,
              33,
              22,
              26,
              68,
              72,
              11,
              35,
              58,
              54,
              30,
              9,
              49,
              23,
              62,
              20,
              70,
              46,
              6,
              76,
              63,
              41,
              52,
              16,
              38,
              7,
              80,
              15,
              31,
              14,
              10,
              59,
              12,
              3,
              69,
              74,
              48,
              25,
              73,
              5,
              60,
              2,
              66,
              75,
              67,
              18,
              44,
              40,
              28,
              51,
              24,
              50,
              4,
              27,
              17
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.57",
          "10 -0.23",
          "11 0.3",
          "16 0.3",
          "2 -0.57",
          "20 0.36",
          "23 0.57",
          "24 0.57",
          "26 0.32",
          "27 0.46",
          "28 0.05",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.08",
          "32 -0.15",
          "33 0.08",
          "34 0.28",
          "35 0.28",
          "4 -0.36",
          "5 -0.66",
          "57 0.37",
          "6 -0.73",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "7 0.58",
          "8 -0.71",
          "9 -0.42"
        }
      },
      {
        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 { 132, 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 4 acceptor",
          "1 6 donor",
          "3 8 10 27 cation",
          "5 16 18 19 21 22 rings",
          "5 7 8 9 10 27 rings",
          "6 11 12 13 14 15 17 rings",
          "6 28 29 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}