PC-Compounds ::= {
  {
    id {
      id cid 56294821
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        27
      },
      aid2 {
        26,
        12,
        18,
        28,
        12,
        14,
        15,
        18,
        19,
        43,
        20,
        21,
        22,
        23,
        28,
        53,
        10,
        11,
        12,
        29,
        11,
        30,
        31,
        32,
        33,
        14,
        16,
        18,
        34,
        35,
        36,
        17,
        37,
        38,
        17,
        39,
        40,
        41,
        42,
        24,
        25,
        23,
        44,
        45,
        26,
        27,
        28,
        46,
        47,
        48,
        49,
        26,
        50,
        27,
        51,
        52
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 16,
        bottom 18,
        below 34,
        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
        },
        conformers {
          {
            x {
              { -42816, 10, -4 },
              { 46903, 10, -4 },
              { 21001, 10, -4 },
              { -69595, 10, -4 },
              { 49505, 10, -4 },
              { 7468, 10, -4 },
              { -44271, 10, -4 },
              { -71312, 10, -4 },
              { 58823, 10, -4 },
              { 51576, 10, -4 },
              { 56299, 10, -4 },
              { 51212, 10, -4 },
              { 31172, 10, -4 },
              { 42486, 10, -4 },
              { 54618, 10, -4 },
              { 35671, 10, -4 },
              { 43306, 10, -4 },
              { 19404, 10, -4 },
              { -5639, 10, -4 },
              { -51109, 10, -4 },
              { -31473, 10, -4 },
              { -49142, 10, -4 },
              { -65687, 10, -4 },
              { -16602, 10, -4 },
              { -7592, 10, -4 },
              { -2952, 10, -3 },
              { -20509, 10, -4 },
              { -64175, 10, -4 },
              { 69153, 10, -4 },
              { 56852, 10, -4 },
              { 40919, 10, -4 },
              { 48741, 10, -4 },
              { 64754, 10, -4 },
              { 28028, 10, -4 },
              { 49967, 10, -4 },
              { 38679, 10, -4 },
              { 62133, 10, -4 },
              { 59615, 10, -4 },
              { 42247, 10, -4 },
              { 2712, 10, -3 },
              { 36394, 10, -4 },
              { 47367, 10, -4 },
              { 7968, 10, -4 },
              { -49972, 10, -4 },
              { -46909, 10, -4 },
              { -46584, 10, -4 },
              { -44457, 10, -4 },
              { -66975, 10, -4 },
              { -71561, 10, -4 },
              { -15047, 10, -4 },
              { 39, 10, -3 },
              { -21832, 10, -4 },
              { -81359, 10, -4 }
            },
            y {
              { -26338, 10, -4 },
              { 17083, 10, -4 },
              { 2116, 10, -4 },
              { 24245, 10, -4 },
              { -2164, 10, -4 },
              { -16798, 10, -4 },
              { 3207, 10, -4 },
              { 9008, 10, -4 },
              { 19601, 10, -4 },
              { 25377, 10, -4 },
              { 34374, 10, -4 },
              { 11422, 10, -4 },
              { -18665, 10, -4 },
              { -10785, 10, -4 },
              { -8986, 10, -4 },
              { -25533, 10, -4 },
              { -16068, 10, -4 },
              { -9751, 10, -4 },
              { -11821, 10, -4 },
              { 1328, 10, -4 },
              { -1999, 10, -4 },
              { 14079, 10, -4 },
              { -1415, 10, -4 },
              { -20348, 10, -4 },
              { 1618, 10, -4 },
              { -15439, 10, -4 },
              { 6529, 10, -4 },
              { 1612, 10, -3 },
              { 16565, 10, -4 },
              { 25769, 10, -4 },
              { 23651, 10, -4 },
              { 38858, 10, -4 },
              { 40833, 10, -4 },
              { -26397, 10, -4 },
              { -17716, 10, -4 },
              { -4901, 10, -4 },
              { -16228, 10, -4 },
              { -206, 10, -3 },
              { -33931, 10, -4 },
              { -29779, 10, -4 },
              { -8622, 10, -4 },
              { -21705, 10, -4 },
              { -26715, 10, -4 },
              { 10355, 10, -4 },
              { -7057, 10, -4 },
              { 1205, 10, -3 },
              { 23531, 10, -4 },
              { -10845, 10, -4 },
              { -1925, 10, -4 },
              { -30825, 10, -4 },
              { 881, 10, -3 },
              { 17013, 10, -4 },
              { 10432, 10, -4 }
            },
            z {
              { -3906, 10, -4 },
              { -16525, 10, -4 },
              { -1171, 10, -4 },
              { -12488, 10, -4 },
              { -3675, 10, -4 },
              { -4752, 10, -4 },
              { 2937, 10, -4 },
              { 4398, 10, -4 },
              { 3417, 10, -4 },
              { 15218, 10, -4 },
              { 4175, 10, -4 },
              { -6513, 10, -4 },
              { -6587, 10, -4 },
              { -13221, 10, -4 },
              { 825, 10, -3 },
              { 6343, 10, -4 },
              { 15626, 10, -4 },
              { -384, 10, -3 },
              { -2829, 10, -4 },
              { 15699, 10, -4 },
              { 976, 10, -4 },
              { -5552, 10, -4 },
              { 1268, 10, -3 },
              { -4118, 10, -4 },
              { 362, 10, -4 },
              { -2215, 10, -4 },
              { 2262, 10, -4 },
              { -4949, 10, -4 },
              { 4852, 10, -4 },
              { 24668, 10, -4 },
              { 16105, 10, -4 },
              { -2153, 10, -4 },
              { 6223, 10, -4 },
              { -13725, 10, -4 },
              { -17262, 10, -4 },
              { -21643, 10, -4 },
              { 4888, 10, -4 },
              { 1505, 10, -3 },
              { 3753, 10, -4 },
              { 11734, 10, -4 },
              { 19759, 10, -4 },
              { 24099, 10, -4 },
              { -6981, 10, -4 },
              { 21826, 10, -4 },
              { 21379, 10, -4 },
              { -16021, 10, -4 },
              { -2572, 10, -4 },
              { 7272, 10, -4 },
              { 21898, 10, -4 },
              { -6607, 10, -4 },
              { 154, 10, -3 },
              { 4818, 10, -4 },
              { 4753, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035AFDA500000001"
              },
              {
                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 { 866849, 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 { 45671, 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 {
                  "10 15 18334019402068737891",
                  "10066227 112 18411136922842664141",
                  "10280341 67 17915164944763382928",
                  "10554248 39 18130219363666614031",
                  "10638233 991 17704076187755407601",
                  "10835480 77 18342172275945278653",
                  "10906281 52 17560814199623118035",
                  "11007060 377 18335706074718576403",
                  "11386260 185 18059861628223450012",
                  "125118 31 18334297518149395093",
                  "12539765 74 17559966437777522477",
                  "12596602 18 17894634734140049483",
                  "13533116 47 17458907029254311850",
                  "13782708 43 8070028865671081355",
                  "13878862 14 18338216194849493852",
                  "14211702 104 8718833097635817261",
                  "14251740 57 10881668114910352800",
                  "14461889 52 17895484725010446899",
                  "15183329 4 17917994975232226705",
                  "18335252 114 18131634461771445852",
                  "19377110 9 18187649170957110067",
                  "20281389 69 18409168814087358641",
                  "20511986 3 18411973684991951671",
                  "21033648 29 18186519883043387021",
                  "21150785 3 13686286985282151434",
                  "21315764 268 18262795151528781756",
                  "21344244 181 11167934784047553133",
                  "21585482 111 18336543910837066972",
                  "21792934 111 18040989601510899245",
                  "21859007 373 17823124628252872901",
                  "23559900 14 17989204849873084259",
                  "23569914 2 17391024332233201317",
                  "249057 3 18272374136218252414",
                  "2748736 6 18272650117440797577",
                  "2838139 119 18341887468258394061",
                  "300161 21 18412262839317511335",
                  "3472631 163 18273496788596562574",
                  "34797466 226 17917721192325295127",
                  "394071 54 18272943729895080712",
                  "397830 11 18262246620060135395",
                  "4073 2 18115312296712880034",
                  "4169191 19 18343586252589490809",
                  "4340502 62 17458065971525701338",
                  "5104073 3 18334858346130477362",
                  "531348 171 11097848623728175315",
                  "6697151 62 17538816132362357278",
                  "6898599 12 17845087540241731215"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54056, 10, -2 },
                  { 2035, 10, -2 },
                  { 321, 10, -2 },
                  { 126, 10, -2 },
                  { 1357, 10, -2 },
                  { 98, 10, -2 },
                  { -18, 10, -2 },
                  { 1333, 10, -2 },
                  { -196, 10, -2 },
                  { -3, 10, 0 },
                  { 2, 10, -2 },
                  { -45, 10, -2 },
                  { 18, 10, -2 },
                  { 74, 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 { 1136995, 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 { 3032, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              192,
              35,
              76,
              179,
              169,
              115,
              47,
              166,
              152,
              183,
              161,
              92,
              73,
              193,
              125,
              127,
              85,
              180,
              194,
              84,
              131,
              201,
              155,
              128,
              43,
              13,
              106,
              103,
              143,
              87,
              198,
              89,
              196,
              134,
              162,
              158,
              55,
              100,
              8,
              188,
              86,
              206,
              102,
              204,
              107,
              147,
              189,
              185,
              175,
              176,
              114,
              108,
              90,
              203,
              93,
              150,
              172,
              36,
              79,
              132,
              170,
              46,
              113,
              184,
              24,
              157,
              173,
              163,
              19,
              208,
              137,
              145,
              140,
              177,
              95,
              94,
              110,
              165,
              22,
              187,
              28,
              195,
              72,
              178,
              7,
              156,
              105,
              151,
              74,
              42,
              122,
              78,
              146,
              164,
              124,
              168,
              51,
              99,
              149,
              182,
              65,
              16,
              117,
              57,
              54,
              138,
              98,
              56,
              15,
              130,
              45,
              10,
              191,
              121,
              50,
              181,
              116,
              91,
              139,
              174,
              69,
              126,
              112,
              171,
              75,
              167,
              63,
              41,
              20,
              77,
              144,
              97,
              111,
              83,
              48,
              205,
              59,
              18,
              207,
              200,
              32,
              160,
              88,
              154,
              17,
              44,
              70,
              119,
              82,
              71,
              190,
              14,
              9,
              109,
              129,
              53,
              37,
              148,
              96,
              104,
              40,
              39,
              135,
              58,
              68,
              81,
              133,
              67,
              52,
              66,
              186,
              29,
              202,
              118,
              12,
              141,
              142,
              30,
              61,
              21,
              120,
              101,
              123,
              6,
              153,
              2,
              31,
              136,
              80,
              159,
              11,
              26,
              60,
              62,
              23,
              33,
              34,
              3,
              199,
              197,
              49,
              5,
              4,
              27,
              38,
              64,
              25
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.18",
          "10 -0.2",
          "11 -0.2",
          "12 0.63",
          "13 0.06",
          "14 0.3",
          "15 0.3",
          "18 0.57",
          "19 0.12",
          "2 -0.57",
          "20 0.37",
          "21 0.1",
          "22 0.43",
          "23 0.3",
          "24 -0.15",
          "25 -0.15",
          "26 0.18",
          "27 -0.15",
          "28 0.57",
          "29 0.1",
          "3 -0.57",
          "30 0.1",
          "31 0.1",
          "32 0.1",
          "33 0.1",
          "4 -0.57",
          "43 0.37",
          "5 -0.66",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.37",
          "6 -0.55",
          "7 -0.84",
          "8 -0.73",
          "9 -0.1"
        }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 cation",
          "1 8 donor",
          "6 19 21 24 25 26 27 rings",
          "6 5 13 14 15 16 17 rings",
          "6 7 8 20 22 23 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 9
    }
  }
}