PC-Compounds ::= {
  {
    id {
      id cid 57401866
    },
    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
      },
      element {
        s,
        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,
        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,
        1,
        1,
        2,
        2,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        3,
        4,
        6,
        26,
        18,
        50,
        10,
        11,
        14,
        19,
        51,
        8,
        9,
        12,
        13,
        9,
        10,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        15,
        36,
        37,
        16,
        17,
        18,
        38,
        39,
        40,
        41,
        42,
        19,
        43,
        20,
        44,
        21,
        45,
        22,
        22,
        46,
        23,
        47,
        48,
        49,
        24,
        25,
        27,
        52,
        28,
        53,
        54,
        55,
        56,
        29,
        57,
        29,
        58,
        59
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 10,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 11,
        bottom 8,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 14,
        bottom 21,
        below 45,
        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
        },
        conformers {
          {
            x {
              { 52657, 10, -4 },
              { -49233, 10, -4 },
              { 54942, 10, -4 },
              { 42885, 10, -4 },
              { -18171, 10, -4 },
              { 50024, 10, -4 },
              { 13501, 10, -4 },
              { 1883, 10, -4 },
              { 3744, 10, -4 },
              { -11138, 10, -4 },
              { -8154, 10, -4 },
              { 12419, 10, -4 },
              { 27438, 10, -4 },
              { -28609, 10, -4 },
              { 1736, 10, -3 },
              { 32122, 10, -4 },
              { 35859, 10, -4 },
              { -39212, 10, -4 },
              { 45227, 10, -4 },
              { 48963, 10, -4 },
              { -46004, 10, -4 },
              { 53649, 10, -4 },
              { -53326, 10, -4 },
              { -66718, 10, -4 },
              { -46692, 10, -4 },
              { 68355, 10, -4 },
              { -73476, 10, -4 },
              { -5345, 10, -3 },
              { -66842, 10, -4 },
              { 3323, 10, -4 },
              { 6531, 10, -4 },
              { -9864, 10, -4 },
              { -16598, 10, -4 },
              { -11738, 10, -4 },
              { -6002, 10, -4 },
              { 2389, 10, -4 },
              { 18351, 10, -4 },
              { -24419, 10, -4 },
              { -33547, 10, -4 },
              { 28186, 10, -4 },
              { 15246, 10, -4 },
              { 12507, 10, -4 },
              { 25531, 10, -4 },
              { 32337, 10, -4 },
              { -34863, 10, -4 },
              { 55521, 10, -4 },
              { -53104, 10, -4 },
              { -38761, 10, -4 },
              { 63883, 10, -4 },
              { -44887, 10, -4 },
              { 5719, 10, -3 },
              { -72, 10, -1 },
              { -36261, 10, -4 },
              { 71606, 10, -4 },
              { 67181, 10, -4 },
              { 7559, 10, -3 },
              { -83902, 10, -4 },
              { -48286, 10, -4 },
              { -72103, 10, -4 }
            },
            y {
              { 25646, 10, -4 },
              { -15026, 10, -4 },
              { 39665, 10, -4 },
              { 21721, 10, -4 },
              { -18161, 10, -4 },
              { 17301, 10, -4 },
              { -14546, 10, -4 },
              { -7083, 10, -4 },
              { -2152, 10, -3 },
              { -5713, 10, -4 },
              { -28847, 10, -4 },
              { -17824, 10, -4 },
              { -11822, 10, -4 },
              { -21566, 10, -4 },
              { -6708, 10, -4 },
              { 1305, 10, -4 },
              { -22389, 10, -4 },
              { -1055, 10, -3 },
              { 3866, 10, -4 },
              { -19827, 10, -4 },
              { -7499, 10, -4 },
              { -6701, 10, -4 },
              { 572, 10, -3 },
              { 6224, 10, -4 },
              { 17416, 10, -4 },
              { 18752, 10, -4 },
              { 18425, 10, -4 },
              { 29619, 10, -4 },
              { 30123, 10, -4 },
              { 75, 10, -4 },
              { -24283, 10, -4 },
              { -4201, 10, -4 },
              { 2927, 10, -4 },
              { -36147, 10, -4 },
              { -34326, 10, -4 },
              { -20352, 10, -4 },
              { -26836, 10, -4 },
              { -23599, 10, -4 },
              { -30876, 10, -4 },
              { -5301, 10, -4 },
              { -9054, 10, -4 },
              { 283, 10, -3 },
              { 9559, 10, -4 },
              { -32664, 10, -4 },
              { -1447, 10, -4 },
              { -28054, 10, -4 },
              { -15475, 10, -4 },
              { -7149, 10, -4 },
              { -4826, 10, -4 },
              { -16593, 10, -4 },
              { 18861, 10, -4 },
              { -2816, 10, -4 },
              { 17162, 10, -4 },
              { 23785, 10, -4 },
              { 8076, 10, -4 },
              { 20554, 10, -4 },
              { 18819, 10, -4 },
              { 38727, 10, -4 },
              { 39623, 10, -4 }
            },
            z {
              { 5593, 10, -4 },
              { 17906, 10, -4 },
              { 2625, 10, -4 },
              { 15552, 10, -4 },
              { -1943, 10, -4 },
              { -9241, 10, -4 },
              { 23, 10, -3 },
              { -5712, 10, -4 },
              { -8833, 10, -4 },
              { 1569, 10, -4 },
              { -3429, 10, -4 },
              { 1478, 10, -3 },
              { -4061, 10, -4 },
              { 7599, 10, -4 },
              { 23651, 10, -4 },
              { -4628, 10, -4 },
              { -753, 10, -3 },
              { 8739, 10, -4 },
              { -8662, 10, -4 },
              { -11565, 10, -4 },
              { -4698, 10, -4 },
              { -1213, 10, -3 },
              { -4521, 10, -4 },
              { -649, 10, -4 },
              { -823, 10, -3 },
              { 10332, 10, -4 },
              { -486, 10, -4 },
              { -8065, 10, -4 },
              { -4191, 10, -4 },
              { -13683, 10, -4 },
              { -18904, 10, -4 },
              { 12328, 10, -4 },
              { -2361, 10, -4 },
              { -1077, 10, -3 },
              { 5795, 10, -4 },
              { 18279, 10, -4 },
              { 16863, 10, -4 },
              { 17548, 10, -4 },
              { 4506, 10, -4 },
              { 22878, 10, -4 },
              { 34141, 10, -4 },
              { 21337, 10, -4 },
              { -2037, 10, -4 },
              { -7116, 10, -4 },
              { 1303, 10, -3 },
              { -14259, 10, -4 },
              { -7258, 10, -4 },
              { -1292, 10, -3 },
              { -15275, 10, -4 },
              { 26463, 10, -4 },
              { -16457, 10, -4 },
              { 2263, 10, -4 },
              { -1126, 10, -3 },
              { 19466, 10, -4 },
              { 12256, 10, -4 },
              { 2359, 10, -4 },
              { 253, 10, -3 },
              { -1095, 10, -3 },
              { -4061, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BE20A00000001"
              },
              {
                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 { 85777, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 50763, 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 {
                  "10554248 39 17274834501518120431",
                  "10673678 19 18273217490904507502",
                  "10674148 151 17603875490662926062",
                  "11135609 127 18202556285645665524",
                  "11393246 34 9511463321266384957",
                  "11991303 11 17489581273671536823",
                  "12403259 415 18412269436835761851",
                  "12596602 18 16878231849387485793",
                  "12857493 111 17764874598057256758",
                  "13878862 14 18271232859884832876",
                  "14347329 18 18338233744280654267",
                  "14556957 393 16702030733942857953",
                  "14739800 52 18114452401294223505",
                  "18608769 82 18336555954610368083",
                  "19377110 9 15140680276221283255",
                  "19438510 23 18187363233719771721",
                  "20058555 10 18410858776197082949",
                  "20691028 202 18408606929523730101",
                  "20715895 44 18341611542880452920",
                  "21033648 144 18201445838583157271",
                  "21033648 29 18333734636619700483",
                  "21814621 53 18187374220252045978",
                  "21859007 373 18335697205236115524",
                  "23559900 14 18194962933659077503",
                  "23569914 2 17979874411491253937",
                  "2748736 6 18409722993396224141",
                  "2838139 119 18410852161603977783",
                  "3918712 181 18263915550353255509",
                  "44249763 50 17987788751905424599",
                  "465052 167 11530476732094642250",
                  "5104073 3 17676485038604386235",
                  "59682541 35 17968676921930608809",
                  "60123966 16 18060428988970751206",
                  "636775 8 8358271375686114728",
                  "7808743 9 18334857204328318607"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57309, 10, -2 },
                  { 1973, 10, -2 },
                  { 397, 10, -2 },
                  { 143, 10, -2 },
                  { 1476, 10, -2 },
                  { 269, 10, -2 },
                  { -68, 10, -2 },
                  { 1928, 10, -2 },
                  { 153, 10, -2 },
                  { -162, 10, -2 },
                  { -9, 10, -2 },
                  { -104, 10, -2 },
                  { -29, 10, -2 },
                  { 318, 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 { 1208778, 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 { 3256, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              43,
              20,
              7,
              70,
              80,
              60,
              24,
              97,
              17,
              91,
              94,
              33,
              30,
              54,
              67,
              5,
              85,
              46,
              99,
              40,
              11,
              38,
              57,
              23,
              48,
              13,
              62,
              68,
              19,
              98,
              96,
              84,
              87,
              39,
              78,
              3,
              51,
              69,
              65,
              29,
              81,
              74,
              53,
              58,
              90,
              32,
              44,
              16,
              63,
              79,
              18,
              28,
              92,
              72,
              59,
              6,
              10,
              56,
              52,
              100,
              12,
              89,
              64,
              77,
              35,
              75,
              66,
              50,
              8,
              71,
              95,
              73,
              45,
              41,
              76,
              22,
              31,
              21,
              37,
              26,
              88,
              49,
              42,
              101,
              27,
              14,
              25,
              102,
              61,
              93,
              86,
              4,
              47,
              15,
              36,
              82,
              55,
              34,
              2,
              83,
              9
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 1.33",
          "10 0.37",
          "11 0.37",
          "12 0.09",
          "13 -0.03",
          "14 0.27",
          "16 -0.15",
          "17 -0.15",
          "18 0.28",
          "19 0.2",
          "2 -0.68",
          "20 -0.15",
          "21 0.14",
          "22 -0.15",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 0.11",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.1",
          "31 0.1",
          "4 -0.65",
          "43 0.15",
          "44 0.15",
          "46 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.4",
          "51 0.42",
          "52 0.15",
          "53 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.76",
          "7 -0.06",
          "8 -0.19",
          "9 -0.19"
        }
      },
      {
        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 { 88, 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 15 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "6 13 16 17 19 20 22 rings",
          "6 23 24 25 27 28 29 rings",
          "6 5 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}