PC-Compounds ::= {
  {
    id {
      id cid 70234865
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        27,
        28,
        28,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        26,
        12,
        19,
        20,
        21,
        18,
        27,
        33,
        29,
        56,
        29,
        30,
        34,
        10,
        13,
        18,
        11,
        12,
        35,
        14,
        15,
        16,
        36,
        37,
        17,
        19,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        21,
        22,
        20,
        23,
        24,
        47,
        25,
        48,
        26,
        49,
        26,
        52,
        29,
        50,
        51,
        27,
        28,
        30,
        31,
        53,
        32,
        32,
        54,
        55,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 11,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 3,
        top 18,
        bottom 24,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 3,
        top 17,
        bottom 25,
        below 48,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 7931, 10, -4 },
              { -33529, 10, -4 },
              { 3776, 10, -4 },
              { -24106, 10, -4 },
              { 21301, 10, -4 },
              { -8068, 10, -4 },
              { -2126, 10, -4 },
              { 48887, 10, -4 },
              { -2194, 10, -3 },
              { -34057, 10, -4 },
              { -30757, 10, -4 },
              { -4145, 10, -3 },
              { -14277, 10, -4 },
              { -43727, 10, -4 },
              { -21583, 10, -4 },
              { -23613, 10, -4 },
              { -495, 10, -4 },
              { -19079, 10, -4 },
              { -20606, 10, -4 },
              { -9996, 10, -4 },
              { 7082, 10, -4 },
              { 6081, 10, -4 },
              { -13723, 10, -4 },
              { -11462, 10, -4 },
              { 22252, 10, -4 },
              { -492, 10, -4 },
              { 28626, 10, -4 },
              { 29784, 10, -4 },
              { -6656, 10, -4 },
              { 42532, 10, -4 },
              { 4369, 10, -3 },
              { 50065, 10, -4 },
              { 18601, 10, -4 },
              { 51137, 10, -4 },
              { -40616, 10, -4 },
              { -50812, 10, -4 },
              { -44269, 10, -4 },
              { -5106, 10, -3 },
              { -48376, 10, -4 },
              { -41736, 10, -4 },
              { -26178, 10, -4 },
              { -11538, 10, -4 },
              { -19443, 10, -4 },
              { -29671, 10, -4 },
              { -1385, 10, -3 },
              { -21797, 10, -4 },
              { -13284, 10, -4 },
              { 3853, 10, -4 },
              { 16564, 10, -4 },
              { -2199, 10, -3 },
              { -5628, 10, -4 },
              { -18796, 10, -4 },
              { 25051, 10, -4 },
              { 49555, 10, -4 },
              { 60902, 10, -4 },
              { -502, 10, -3 },
              { 10227, 10, -4 },
              { 15963, 10, -4 },
              { 27355, 10, -4 },
              { 56174, 10, -4 },
              { 57565, 10, -4 },
              { 41643, 10, -4 }
            },
            y {
              { 22549, 10, -4 },
              { 18405, 10, -4 },
              { -19399, 10, -4 },
              { -16408, 10, -4 },
              { 15527, 10, -4 },
              { -59377, 10, -4 },
              { -4424, 10, -3 },
              { 17483, 10, -4 },
              { -795, 10, -4 },
              { 6601, 10, -4 },
              { 18657, 10, -4 },
              { 10346, 10, -4 },
              { 4906, 10, -4 },
              { 25957, 10, -4 },
              { 28322, 10, -4 },
              { 13931, 10, -4 },
              { 2115, 10, -4 },
              { -12955, 10, -4 },
              { 1402, 10, -3 },
              { -2247, 10, -3 },
              { -553, 10, -3 },
              { 7441, 10, -4 },
              { 19522, 10, -4 },
              { -36821, 10, -4 },
              { -4237, 10, -4 },
              { 15995, 10, -4 },
              { 6254, 10, -4 },
              { -137, 10, -2 },
              { -4678, 10, -3 },
              { 7284, 10, -4 },
              { -1267, 10, -3 },
              { -2178, 10, -4 },
              { 12818, 10, -4 },
              { 29427, 10, -4 },
              { -176, 10, -4 },
              { 15643, 10, -4 },
              { 1272, 10, -4 },
              { 1905, 10, -3 },
              { 31035, 10, -4 },
              { 33698, 10, -4 },
              { 33592, 10, -4 },
              { 2465, 10, -3 },
              { 36667, 10, -4 },
              { 6634, 10, -4 },
              { 9451, 10, -4 },
              { 22357, 10, -4 },
              { -22157, 10, -4 },
              { -1459, 10, -4 },
              { 5245, 10, -4 },
              { -39128, 10, -4 },
              { -38274, 10, -4 },
              { 26481, 10, -4 },
              { -21892, 10, -4 },
              { -20019, 10, -4 },
              { -1439, 10, -4 },
              { -6614, 10, -3 },
              { 19102, 10, -4 },
              { 2328, 10, -4 },
              { 15399, 10, -4 },
              { 36632, 10, -4 },
              { 27402, 10, -4 },
              { 33748, 10, -4 }
            },
            z {
              { 4289, 10, -3 },
              { 14734, 10, -4 },
              { -1931, 10, -4 },
              { -20091, 10, -4 },
              { -14714, 10, -4 },
              { -1105, 10, -4 },
              { 1482, 10, -3 },
              { -13996, 10, -4 },
              { -3039, 10, -4 },
              { -6764, 10, -4 },
              { -15583, 10, -4 },
              { 6025, 10, -4 },
              { 7601, 10, -4 },
              { -19437, 10, -4 },
              { -7919, 10, -4 },
              { -28349, 10, -4 },
              { 9305, 10, -4 },
              { -9377, 10, -4 },
              { 16276, 10, -4 },
              { -1448, 10, -4 },
              { -1519, 10, -4 },
              { 20544, 10, -4 },
              { 27091, 10, -4 },
              { -6439, 10, -4 },
              { -1283, 10, -4 },
              { 29383, 10, -4 },
              { -7906, 10, -4 },
              { 5668, 10, -4 },
              { 3761, 10, -4 },
              { -758, 10, -3 },
              { 5994, 10, -4 },
              { -631, 10, -4 },
              { -28448, 10, -4 },
              { -6532, 10, -4 },
              { -12395, 10, -4 },
              { 4059, 10, -4 },
              { 11545, 10, -4 },
              { -23749, 10, -4 },
              { -10929, 10, -4 },
              { -26945, 10, -4 },
              { 449, 10, -4 },
              { -5811, 10, -4 },
              { -14804, 10, -4 },
              { -33832, 10, -4 },
              { -26265, 10, -4 },
              { -35128, 10, -4 },
              { 9029, 10, -4 },
              { -11157, 10, -4 },
              { 2238, 10, -3 },
              { -8451, 10, -4 },
              { -15609, 10, -4 },
              { 33735, 10, -4 },
              { 11013, 10, -4 },
              { 1143, 10, -3 },
              { -331, 10, -4 },
              { 5315, 10, -4 },
              { -31597, 10, -4 },
              { -30137, 10, -4 },
              { -34486, 10, -4 },
              { -13034, 10, -4 },
              { 2094, 10, -4 },
              { -3213, 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 "042FB2F100000001"
              },
              {
                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 { 1514878, 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 { 6609, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10165383 225 18340205198789343141",
                  "10764073 3 13890181478383996954",
                  "11578080 2 18268690870506170328",
                  "11582403 64 17313654941390512017",
                  "11640471 11 18267891461317768936",
                  "12107698 1 17458629973587951685",
                  "12156800 1 17469276729104811805",
                  "12160290 23 18196680550793448535",
                  "12293681 160 17988636355206301632",
                  "12788726 201 17274277049402672864",
                  "13149001 5 17845359093743611441",
                  "133893 2 17691983561230641643",
                  "13583140 156 17749400208841024882",
                  "13631057 29 17907303500758272494",
                  "14114206 34 17560233622570838249",
                  "14955137 171 15685384667197962987",
                  "15082195 135 17613679693724092365",
                  "15463212 79 18260822743685279634",
                  "15775530 1 17769352152833684379",
                  "17349148 13 17845372150976817508",
                  "17980427 23 15897858615007726033",
                  "19319366 153 18128821841970611691",
                  "20600515 1 17845640478805720704",
                  "21033648 29 18335410249839566760",
                  "21033650 10 17130171740226221152",
                  "23419403 2 17270037572904639080",
                  "27425 322 17414750637682236569",
                  "3493558 16 17329138075265803085",
                  "3552219 110 17116958097061515864",
                  "3633792 109 18125712384390110598",
                  "376196 1 17532083899911261749",
                  "392239 28 15937278637143135825",
                  "469060 322 17465968341856260952"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 65551, 10, -2 },
                  { 796, 10, -2 },
                  { 51, 10, -1 },
                  { 313, 10, -2 },
                  { 691, 10, -2 },
                  { 982, 10, -2 },
                  { -202, 10, -2 },
                  { -623, 10, -2 },
                  { 42, 10, -1 },
                  { -122, 10, -2 },
                  { -88, 10, -2 },
                  { -77, 10, -2 },
                  { -336, 10, -2 },
                  { -64, 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 { 1412915, 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 { 3605, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              14,
              10,
              19,
              15,
              8,
              12,
              9,
              18,
              11,
              2,
              16,
              13,
              3,
              7,
              17,
              5,
              4,
              6
            }
          }
        }
      }
    },
    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 0.3",
          "12 0.28",
          "13 0.12",
          "17 -0.14",
          "18 0.57",
          "19 0.08",
          "2 -0.36",
          "20 0.34",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 0.06",
          "25 -0.14",
          "26 0.18",
          "27 0.08",
          "28 -0.15",
          "29 0.66",
          "3 -0.56",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "34 0.28",
          "4 -0.57",
          "49 0.15",
          "5 -0.36",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.5",
          "6 -0.65",
          "7 -0.57",
          "8 -0.36",
          "9 -0.48"
        }
      },
      {
        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 { 72, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 6 7 29 anion",
          "4 11 14 15 16 hydrophobe",
          "6 13 17 19 22 23 26 rings",
          "6 2 9 10 12 13 19 rings",
          "6 25 27 28 30 31 32 rings",
          "7 3 9 13 17 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}