PC-Compounds ::= {
  {
    id {
      id cid 50754242
    },
    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
      },
      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,
        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,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        34,
        34
      },
      aid2 {
        19,
        25,
        21,
        27,
        22,
        8,
        26,
        33,
        34,
        9,
        10,
        11,
        15,
        22,
        49,
        23,
        12,
        35,
        36,
        13,
        37,
        38,
        15,
        16,
        39,
        14,
        40,
        41,
        14,
        42,
        43,
        44,
        45,
        46,
        47,
        17,
        18,
        19,
        48,
        20,
        50,
        21,
        21,
        51,
        23,
        24,
        26,
        52,
        53,
        54,
        55,
        28,
        56,
        57,
        58,
        29,
        30,
        31,
        59,
        32,
        60,
        33,
        61,
        33,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 6,
        top 15,
        bottom 16,
        below 39,
        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
        },
        conformers {
          {
            x {
              { 33067, 10, -4 },
              { 22532, 10, -4 },
              { 51, 10, -4 },
              { -28567, 10, -4 },
              { -89729, 10, -4 },
              { 45441, 10, -4 },
              { 973, 10, -3 },
              { -1516, 10, -3 },
              { 53085, 10, -4 },
              { 47517, 10, -4 },
              { 31208, 10, -4 },
              { 68058, 10, -4 },
              { 62308, 10, -4 },
              { 70903, 10, -4 },
              { 23156, 10, -4 },
              { 28902, 10, -4 },
              { 32061, 10, -4 },
              { 23623, 10, -4 },
              { 29942, 10, -4 },
              { 21504, 10, -4 },
              { 24664, 10, -4 },
              { -864, 10, -4 },
              { -14047, 10, -4 },
              { -26301, 10, -4 },
              { 38417, 10, -4 },
              { -35098, 10, -4 },
              { 17109, 10, -4 },
              { -49124, 10, -4 },
              { -5672, 10, -3 },
              { -55175, 10, -4 },
              { -70363, 10, -4 },
              { -68818, 10, -4 },
              { -76412, 10, -4 },
              { -96898, 10, -4 },
              { 52001, 10, -4 },
              { 49668, 10, -4 },
              { 43736, 10, -4 },
              { 42549, 10, -4 },
              { 27634, 10, -4 },
              { 71812, 10, -4 },
              { 73486, 10, -4 },
              { 63664, 10, -4 },
              { 65665, 10, -4 },
              { 68744, 10, -4 },
              { 81516, 10, -4 },
              { 27665, 10, -4 },
              { 22396, 10, -4 },
              { 36156, 10, -4 },
              { 802, 10, -3 },
              { 2111, 10, -3 },
              { 17373, 10, -4 },
              { -2835, 10, -3 },
              { 31213, 10, -4 },
              { 48052, 10, -4 },
              { 40311, 10, -4 },
              { 23904, 10, -4 },
              { 7071, 10, -4 },
              { 16083, 10, -4 },
              { -52279, 10, -4 },
              { -49601, 10, -4 },
              { -75666, 10, -4 },
              { -73481, 10, -4 },
              { -107334, 10, -4 },
              { -96833, 10, -4 },
              { -93279, 10, -4 }
            },
            y {
              { -33734, 10, -4 },
              { -44255, 10, -4 },
              { 28419, 10, -4 },
              { -2474, 10, -4 },
              { -3254, 10, -4 },
              { 14511, 10, -4 },
              { 1286, 10, -3 },
              { 1105, 10, -4 },
              { 9621, 10, -4 },
              { 28917, 10, -4 },
              { 1158, 10, -3 },
              { 12167, 10, -4 },
              { 32095, 10, -4 },
              { 26923, 10, -4 },
              { 1801, 10, -3 },
              { -338, 10, -3 },
              { -11838, 10, -4 },
              { -8662, 10, -4 },
              { -25577, 10, -4 },
              { -224, 10, -2 },
              { -30857, 10, -4 },
              { 18586, 10, -4 },
              { 11926, 10, -4 },
              { 15603, 10, -4 },
              { -27535, 10, -4 },
              { 6233, 10, -4 },
              { -48838, 10, -4 },
              { 3791, 10, -4 },
              { 12188, 10, -4 },
              { -6979, 10, -4 },
              { 9816, 10, -4 },
              { -9352, 10, -4 },
              { -955, 10, -4 },
              { 574, 10, -3 },
              { -1194, 10, -4 },
              { 14417, 10, -4 },
              { 34714, 10, -4 },
              { 32575, 10, -4 },
              { 16276, 10, -4 },
              { 6207, 10, -4 },
              { 8861, 10, -4 },
              { 42922, 10, -4 },
              { 27542, 10, -4 },
              { 32693, 10, -4 },
              { 2837, 10, -3 },
              { 15925, 10, -4 },
              { 28873, 10, -4 },
              { -7221, 10, -4 },
              { 4685, 10, -4 },
              { -2196, 10, -4 },
              { -2579, 10, -3 },
              { 23868, 10, -4 },
              { -20681, 10, -4 },
              { -22736, 10, -4 },
              { -3549, 10, -3 },
              { -46868, 10, -4 },
              { -44815, 10, -4 },
              { -59713, 10, -4 },
              { 20656, 10, -4 },
              { -13742, 10, -4 },
              { 16726, 10, -4 },
              { -17753, 10, -4 },
              { 2426, 10, -4 },
              { 15935, 10, -4 },
              { 5309, 10, -4 }
            },
            z {
              { -16547, 10, -4 },
              { 6926, 10, -4 },
              { 4231, 10, -4 },
              { -11692, 10, -4 },
              { 3084, 10, -4 },
              { 464, 10, -4 },
              { -999, 10, -3 },
              { -12417, 10, -4 },
              { 12025, 10, -4 },
              { -1568, 10, -4 },
              { 2132, 10, -4 },
              { 10217, 10, -4 },
              { -3819, 10, -4 },
              { 7661, 10, -4 },
              { -9268, 10, -4 },
              { 3391, 10, -4 },
              { -7242, 10, -4 },
              { 15172, 10, -4 },
              { -6092, 10, -4 },
              { 16322, 10, -4 },
              { 569, 10, -3 },
              { -3071, 10, -4 },
              { -4661, 10, -4 },
              { 1161, 10, -4 },
              { -28226, 10, -4 },
              { -3578, 10, -4 },
              { 19297, 10, -4 },
              { -1857, 10, -4 },
              { 629, 10, -3 },
              { -8337, 10, -4 },
              { 796, 10, -3 },
              { -6668, 10, -4 },
              { 148, 10, -3 },
              { 1153, 10, -3 },
              { 13362, 10, -4 },
              { 21295, 10, -4 },
              { 6956, 10, -4 },
              { -10602, 10, -4 },
              { 11425, 10, -4 },
              { 18, 10, -2 },
              { 19146, 10, -4 },
              { -4848, 10, -4 },
              { -13225, 10, -4 },
              { 16737, 10, -4 },
              { 5366, 10, -4 },
              { -19047, 10, -4 },
              { -808, 10, -3 },
              { -1616, 10, -3 },
              { -15779, 10, -4 },
              { 23538, 10, -4 },
              { 25759, 10, -4 },
              { 781, 10, -3 },
              { -32822, 10, -4 },
              { -262, 10, -2 },
              { -3551, 10, -3 },
              { 2766, 10, -3 },
              { 2104, 10, -3 },
              { 18533, 10, -4 },
              { 11462, 10, -4 },
              { -14767, 10, -4 },
              { 14423, 10, -4 },
              { -11744, 10, -4 },
              { 1166, 10, -3 },
              { 7528, 10, -4 },
              { 21859, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030672C200000001"
              },
              {
                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 { 962532, 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 { 55828, 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 {
                  "10050765 1 18267303119381069757",
                  "10258939 38 17313650586573989380",
                  "11093857 5 18042422367972659762",
                  "11135926 11 18263065734283495302",
                  "11421498 54 17989204824768270008",
                  "11719270 70 18333725849570352056",
                  "11828422 8 13336459850782455942",
                  "12107183 9 17907582420214066241",
                  "12522641 33 18410296952052113844",
                  "13165054 189 18191597547746339836",
                  "13533116 47 18343582924200326201",
                  "1361 2 18334858308003181747",
                  "13692114 37 18196924686046420602",
                  "13751561 76 17822013081673066242",
                  "13835254 42 18341334375372013801",
                  "14040222 383 18194958771771971067",
                  "14118638 360 18413107234948185457",
                  "14863182 85 18260268547365688236",
                  "1577012 14 17847058883924704549",
                  "16990366 60 18049721816002270854",
                  "16992610 120 18263089980783227724",
                  "17492 89 18120085091962763411",
                  "17852330 53 18199463268767588050",
                  "19301679 30 18336263436618897297",
                  "19315958 150 18408044009898206651",
                  "19319366 153 18410003360471559510",
                  "20505436 4 18131066077745567542",
                  "20609170 109 15292904174333440482",
                  "20771845 140 17917421035005620522",
                  "21623969 137 18113336423057421785",
                  "22224240 67 18337946896284616336",
                  "22956985 138 17827343399130277242",
                  "23516275 137 17631196171710159207",
                  "249057 3 9367349240828367953",
                  "3178227 256 18334287713092596792",
                  "3411729 13 18343302569967396054",
                  "394071 54 18335142003272099733",
                  "4066623 53 11963386349407591463",
                  "4073 2 18335988661938575795",
                  "4093350 32 18060140920929395367",
                  "4340502 62 18260545649707144596",
                  "46194498 28 18130227034952919174",
                  "4874694 18 18187639237694188819",
                  "57359948 33 16951117375116835191",
                  "5758199 1 18340201998669676344",
                  "5776283 40 18271823302341284430",
                  "6086070 43 11671779403090398372",
                  "70251023 43 18126858101155088382"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 65541, 10, -2 },
                  { 2298, 10, -2 },
                  { 469, 10, -2 },
                  { 158, 10, -2 },
                  { 5163, 10, -2 },
                  { 57, 10, -1 },
                  { -43, 10, -2 },
                  { -1117, 10, -2 },
                  { 518, 10, -2 },
                  { -1044, 10, -2 },
                  { 85, 10, -2 },
                  { -152, 10, -2 },
                  { 157, 10, -2 },
                  { 27, 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 { 1401706, 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 { 3646, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              48,
              93,
              44,
              138,
              37,
              145,
              54,
              75,
              50,
              58,
              147,
              133,
              38,
              121,
              22,
              98,
              118,
              142,
              103,
              91,
              129,
              130,
              120,
              96,
              42,
              57,
              32,
              67,
              92,
              132,
              14,
              88,
              80,
              73,
              12,
              124,
              115,
              113,
              94,
              24,
              134,
              127,
              72,
              95,
              7,
              51,
              99,
              43,
              85,
              31,
              110,
              117,
              125,
              112,
              49,
              78,
              141,
              36,
              140,
              90,
              128,
              83,
              4,
              74,
              77,
              135,
              8,
              137,
              3,
              148,
              151,
              126,
              143,
              106,
              87,
              86,
              122,
              131,
              144,
              15,
              34,
              55,
              153,
              101,
              9,
              149,
              40,
              21,
              105,
              82,
              107,
              102,
              114,
              68,
              76,
              10,
              123,
              108,
              28,
              116,
              150,
              20,
              66,
              139,
              64,
              119,
              71,
              136,
              46,
              19,
              104,
              52,
              39,
              29,
              53,
              33,
              26,
              111,
              146,
              25,
              81,
              152,
              5,
              30,
              69,
              35,
              79,
              84,
              6,
              47,
              65,
              109,
              45,
              70,
              17,
              100,
              89,
              62,
              41,
              56,
              27,
              63,
              18,
              59,
              16,
              2,
              13,
              61,
              11,
              60,
              97,
              23
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.36",
          "10 0.27",
          "11 0.41",
          "15 0.3",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 0.72",
          "23 0.2",
          "24 -0.15",
          "25 0.28",
          "26 0.09",
          "27 0.28",
          "28 0.05",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 0.28",
          "4 -0.02",
          "48 0.15",
          "49 0.37",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "59 0.15",
          "6 -0.81",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.73",
          "8 -0.41",
          "9 0.27"
        }
      },
      {
        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 { 112, 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 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 donor",
          "1 8 acceptor",
          "5 4 8 23 24 26 rings",
          "6 16 17 18 19 20 21 rings",
          "6 28 29 30 31 32 33 rings",
          "6 6 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}