PC-Compounds ::= {
  {
    id {
      id cid 69376697
    },
    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
      },
      element {
        f,
        f,
        f,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        23,
        23,
        23,
        12,
        19,
        12,
        18,
        34,
        22,
        24,
        19,
        41,
        42,
        10,
        11,
        12,
        29,
        13,
        14,
        19,
        30,
        31,
        16,
        32,
        17,
        33,
        16,
        17,
        23,
        35,
        36,
        20,
        24,
        21,
        37,
        22,
        25,
        26,
        38,
        27,
        39,
        28,
        40,
        28,
        43,
        44
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 12,
        below 29,
        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
        },
        conformers {
          {
            x {
              { 42169, 10, -4 },
              { 49986, 10, -4 },
              { 59237, 10, -4 },
              { -3539, 10, -4 },
              { 30166, 10, -4 },
              { -1135, 10, -3 },
              { -42, 10, -1 },
              { 33991, 10, -4 },
              { 11317, 10, -4 },
              { 20717, 10, -4 },
              { 17649, 10, -4 },
              { -1893, 10, -4 },
              { 25383, 10, -4 },
              { 24668, 10, -4 },
              { 37951, 10, -4 },
              { 33999, 10, -4 },
              { 33285, 10, -4 },
              { -24312, 10, -4 },
              { 27716, 10, -4 },
              { -32468, 10, -4 },
              { -45474, 10, -4 },
              { -49894, 10, -4 },
              { 47139, 10, -4 },
              { -29513, 10, -4 },
              { -53981, 10, -4 },
              { -62816, 10, -4 },
              { -66856, 10, -4 },
              { -71276, 10, -4 },
              { 8858, 10, -4 },
              { 22459, 10, -4 },
              { 9778, 10, -4 },
              { 22394, 10, -4 },
              { 21109, 10, -4 },
              { -8457, 10, -4 },
              { 3757, 10, -3 },
              { 36236, 10, -4 },
              { -28739, 10, -4 },
              { -24138, 10, -4 },
              { -50621, 10, -4 },
              { -66517, 10, -4 },
              { 31847, 10, -4 },
              { 41016, 10, -4 },
              { -734, 10, -2 },
              { -81308, 10, -4 }
            },
            y {
              { -38533, 10, -4 },
              { -33365, 10, -4 },
              { -2526, 10, -3 },
              { 1697, 10, -3 },
              { 32733, 10, -4 },
              { 8426, 10, -4 },
              { 1738, 10, -4 },
              { 47578, 10, -4 },
              { 17406, 10, -4 },
              { 5476, 10, -4 },
              { 30255, 10, -4 },
              { 14285, 10, -4 },
              { 1048, 10, -4 },
              { -1043, 10, -4 },
              { -16416, 10, -4 },
              { -9898, 10, -4 },
              { -11989, 10, -4 },
              { 4283, 10, -4 },
              { 36744, 10, -4 },
              { -1312, 10, -4 },
              { -5423, 10, -4 },
              { -3688, 10, -4 },
              { -28139, 10, -4 },
              { 5572, 10, -4 },
              { -11122, 10, -4 },
              { -777, 10, -3 },
              { -15118, 10, -4 },
              { -13436, 10, -4 },
              { 19326, 10, -4 },
              { 28527, 10, -4 },
              { 37732, 10, -4 },
              { 5938, 10, -4 },
              { 2286, 10, -4 },
              { 6903, 10, -4 },
              { -13287, 10, -4 },
              { -16929, 10, -4 },
              { -2507, 10, -4 },
              { 9739, 10, -4 },
              { -12482, 10, -4 },
              { -6563, 10, -4 },
              { 50714, 10, -4 },
              { 52852, 10, -4 },
              { -19519, 10, -4 },
              { -16525, 10, -4 }
            },
            z {
              { -8403, 10, -4 },
              { 11216, 10, -4 },
              { -6715, 10, -4 },
              { -17225, 10, -4 },
              { 16847, 10, -4 },
              { 325, 10, -3 },
              { -15929, 10, -4 },
              { -267, 10, -4 },
              { 1827, 10, -4 },
              { 1065, 10, -4 },
              { -3848, 10, -4 },
              { -5357, 10, -4 },
              { -11311, 10, -4 },
              { 12747, 10, -4 },
              { -324, 10, -4 },
              { -12007, 10, -4 },
              { 12053, 10, -4 },
              { 3, 10, -2 },
              { 5509, 10, -4 },
              { 10031, 10, -4 },
              { 6816, 10, -4 },
              { -6466, 10, -4 },
              { -1067, 10, -4 },
              { -12417, 10, -4 },
              { 1644, 10, -3 },
              { -9653, 10, -4 },
              { 12975, 10, -4 },
              { -88, 10, -4 },
              { 12365, 10, -4 },
              { -13547, 10, -4 },
              { -5534, 10, -4 },
              { -2054, 10, -3 },
              { 2246, 10, -3 },
              { 12887, 10, -4 },
              { -21695, 10, -4 },
              { 21268, 10, -4 },
              { 20188, 10, -4 },
              { -20815, 10, -4 },
              { 26696, 10, -4 },
              { -19818, 10, -4 },
              { -9679, 10, -4 },
              { 4809, 10, -4 },
              { 20437, 10, -4 },
              { -2879, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04229AB900000002"
              },
              {
                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 { 751446, 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 { 40628, 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 {
                  "10319926 262 14548738408756949823",
                  "10554248 39 12252719571051884763",
                  "11059845 2 16913992283395247321",
                  "11475781 23 16951939904941781063",
                  "11763715 3 17978817631404754980",
                  "12107183 9 18127704733988775857",
                  "12166972 35 18273496753952130651",
                  "12342043 65 18259987063587929383",
                  "12616971 3 17775564260945587319",
                  "12633257 1 16271632430166369430",
                  "13073987 5 18340775953041284969",
                  "13533116 47 18339928211937185049",
                  "13540713 4 18188752999217228285",
                  "1361 4 18123748919081177199",
                  "1361 87 17749968712398819267",
                  "13782708 43 18260547849305659807",
                  "13955234 65 18270116945634931224",
                  "14347424 109 18342746230475370273",
                  "14565420 104 17700122489892023504",
                  "14910302 57 17603578673630276863",
                  "16990366 60 18187918448743834434",
                  "17492 89 18412543206688746065",
                  "17844677 252 18411702097795100513",
                  "17859628 70 18411419539964079980",
                  "1813 80 18059019380514364380",
                  "19319366 153 17984983957883942984",
                  "1979834 28 18117835718801163453",
                  "20505436 4 17629487667910438277",
                  "20645477 70 18335698386120168765",
                  "20775438 99 18117831329429093947",
                  "21033650 10 16009307604986152965",
                  "21049683 271 18409454687638562676",
                  "21130935 74 18337680836546918195",
                  "21344244 78 17346599664207378161",
                  "21682296 61 18335706031779445915",
                  "21703447 108 18336255808171625409",
                  "23081809 10 17632019754159950137",
                  "23559900 14 17676209095793036951",
                  "239999 70 17895750823941187192",
                  "244849 19 18115845491175131637",
                  "249057 25 12396838027507675231",
                  "249999 5 18340203119798585016",
                  "3004659 81 17458064845954079951",
                  "32027 91 18335416864073222691",
                  "3421961 26 18410575101980422968",
                  "3472631 163 8069733096869493899",
                  "34797466 226 16733553835717055423",
                  "437815 12 18336550421632206923",
                  "44317340 157 9151184164502552477",
                  "46194498 28 17603871125894485382",
                  "465052 167 18411425007468309551",
                  "5104073 3 18272660052127623009",
                  "5309563 4 18267021661161988343",
                  "6669772 16 18263361563325901538",
                  "6679774 75 18044920502600773352",
                  "70251023 43 18409451362310391736",
                  "7970288 3 18337954476311498159",
                  "8863177 126 18261116309243244571",
                  "9841814 1 18272660038783563980",
                  "9962374 69 18342165713578414831"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52772, 10, -2 },
                  { 1627, 10, -2 },
                  { 433, 10, -2 },
                  { 149, 10, -2 },
                  { 2252, 10, -2 },
                  { 196, 10, -2 },
                  { -5, 10, -2 },
                  { -1313, 10, -2 },
                  { -138, 10, -2 },
                  { -1159, 10, -2 },
                  { -45, 10, -2 },
                  { 61, 10, -2 },
                  { -3, 10, -2 },
                  { 166, 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 { 11511, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2866, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              147,
              93,
              78,
              142,
              101,
              145,
              107,
              31,
              166,
              105,
              109,
              92,
              50,
              53,
              141,
              159,
              170,
              52,
              149,
              134,
              125,
              153,
              165,
              19,
              151,
              90,
              160,
              16,
              98,
              35,
              70,
              124,
              80,
              115,
              173,
              144,
              38,
              8,
              72,
              156,
              94,
              104,
              138,
              132,
              28,
              23,
              37,
              126,
              122,
              137,
              127,
              39,
              21,
              110,
              54,
              89,
              120,
              172,
              58,
              59,
              27,
              73,
              111,
              171,
              133,
              121,
              162,
              40,
              100,
              96,
              77,
              103,
              135,
              118,
              10,
              167,
              143,
              161,
              83,
              113,
              29,
              69,
              99,
              116,
              87,
              88,
              108,
              47,
              168,
              12,
              43,
              112,
              128,
              71,
              82,
              146,
              15,
              18,
              61,
              24,
              41,
              66,
              140,
              152,
              57,
              11,
              25,
              148,
              81,
              13,
              117,
              164,
              34,
              5,
              74,
              174,
              68,
              22,
              139,
              55,
              64,
              26,
              95,
              9,
              163,
              20,
              32,
              76,
              157,
              3,
              176,
              42,
              106,
              131,
              33,
              65,
              175,
              4,
              123,
              158,
              36,
              97,
              150,
              51,
              136,
              67,
              119,
              86,
              45,
              60,
              49,
              48,
              102,
              85,
              79,
              154,
              46,
              75,
              56,
              129,
              169,
              63,
              155,
              62,
              17,
              114,
              14,
              130,
              91,
              30,
              44,
              6,
              1,
              7,
              84
            }
          }
        }
      }
    },
    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 -0.34",
          "10 -0.14",
          "11 0.06",
          "12 0.57",
          "13 -0.15",
          "14 -0.15",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.12",
          "19 0.57",
          "2 -0.34",
          "20 -0.15",
          "22 0.31",
          "23 1.16",
          "24 0.16",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.34",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.37",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.55",
          "7 -0.62",
          "8 -0.8",
          "9 0.2"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "8",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 donor",
          "6 10 13 14 15 16 17 rings",
          "6 21 22 25 26 27 28 rings",
          "6 7 18 20 21 22 24 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
    }
  }
}