PC-Compounds ::= {
  {
    id {
      id cid 71386555
    },
    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
      },
      element {
        o,
        o,
        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,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        13,
        21,
        13,
        4,
        5,
        22,
        23,
        6,
        24,
        25,
        7,
        26,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        11,
        13,
        32,
        10,
        33,
        34,
        12,
        35,
        36,
        14,
        15,
        16,
        37,
        38,
        17,
        39,
        18,
        40,
        41,
        42,
        43,
        19,
        44,
        19,
        45,
        20,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 11,
        bottom 13,
        below 32,
        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
        },
        conformers {
          {
            x {
              { -28129, 10, -4 },
              { -42308, 10, -4 },
              { 17601, 10, -4 },
              { 4194, 10, -4 },
              { 29045, 10, -4 },
              { -7726, 10, -4 },
              { 42426, 10, -4 },
              { -21317, 10, -4 },
              { 53898, 10, -4 },
              { 6759, 10, -3 },
              { -25807, 10, -4 },
              { 79088, 10, -4 },
              { -31983, 10, -4 },
              { -27762, 10, -4 },
              { -27934, 10, -4 },
              { 92459, 10, -4 },
              { -31844, 10, -4 },
              { -32015, 10, -4 },
              { -33972, 10, -4 },
              { -38331, 10, -4 },
              { -37173, 10, -4 },
              { 19526, 10, -4 },
              { 17108, 10, -4 },
              { 2471, 10, -4 },
              { 4752, 10, -4 },
              { 27008, 10, -4 },
              { 29624, 10, -4 },
              { -8357, 10, -4 },
              { -5386, 10, -4 },
              { 41933, 10, -4 },
              { 44399, 10, -4 },
              { -20468, 10, -4 },
              { 51953, 10, -4 },
              { 5418, 10, -3 },
              { 67373, 10, -4 },
              { 69454, 10, -4 },
              { 79404, 10, -4 },
              { 77417, 10, -4 },
              { -26137, 10, -4 },
              { -26454, 10, -4 },
              { 92563, 10, -4 },
              { 94557, 10, -4 },
              { 100546, 10, -4 },
              { -33348, 10, -4 },
              { -33652, 10, -4 },
              { -4926, 10, -3 },
              { -34629, 10, -4 },
              { -34434, 10, -4 },
              { -38352, 10, -4 },
              { -46846, 10, -4 },
              { -32932, 10, -4 }
            },
            y {
              { -33133, 10, -4 },
              { -17004, 10, -4 },
              { -9698, 10, -4 },
              { -5739, 10, -4 },
              { -1296, 10, -4 },
              { -13816, 10, -4 },
              { -5009, 10, -4 },
              { -10628, 10, -4 },
              { 318, 10, -3 },
              { -358, 10, -4 },
              { 3756, 10, -4 },
              { 7648, 10, -4 },
              { -20307, 10, -4 },
              { 1223, 10, -3 },
              { 8463, 10, -4 },
              { 3678, 10, -4 },
              { 25408, 10, -4 },
              { 21641, 10, -4 },
              { 30114, 10, -4 },
              { 44209, 10, -4 },
              { -43338, 10, -4 },
              { -20328, 10, -4 },
              { -8361, 10, -4 },
              { 4934, 10, -4 },
              { -7039, 10, -4 },
              { 9349, 10, -4 },
              { -2806, 10, -4 },
              { -12468, 10, -4 },
              { -24439, 10, -4 },
              { -3307, 10, -4 },
              { -15691, 10, -4 },
              { -12347, 10, -4 },
              { 13855, 10, -4 },
              { 1631, 10, -4 },
              { 1324, 10, -4 },
              { -11066, 10, -4 },
              { 5994, 10, -4 },
              { 18361, 10, -4 },
              { 8712, 10, -4 },
              { 2035, 10, -4 },
              { 5498, 10, -4 },
              { -6927, 10, -4 },
              { 9516, 10, -4 },
              { 31909, 10, -4 },
              { 25188, 10, -4 },
              { 44807, 10, -4 },
              { 48051, 10, -4 },
              { 5081, 10, -3 },
              { -42975, 10, -4 },
              { -42196, 10, -4 },
              { -53032, 10, -4 }
            },
            z {
              { -2714, 10, -4 },
              { 5672, 10, -4 },
              { 2487, 10, -4 },
              { -3731, 10, -4 },
              { -3232, 10, -4 },
              { 1612, 10, -4 },
              { 3204, 10, -4 },
              { -4952, 10, -4 },
              { -2751, 10, -4 },
              { 3122, 10, -4 },
              { -2711, 10, -4 },
              { -3006, 10, -4 },
              { -2, 10, -3 },
              { -13618, 10, -4 },
              { 10247, 10, -4 },
              { 3064, 10, -4 },
              { -11566, 10, -4 },
              { 12297, 10, -4 },
              { 1391, 10, -4 },
              { 358, 10, -3 },
              { 1626, 10, -4 },
              { 61, 10, -3 },
              { 1336, 10, -3 },
              { -1903, 10, -4 },
              { -14611, 10, -4 },
              { -1549, 10, -4 },
              { -14081, 10, -4 },
              { 12488, 10, -4 },
              { 139, 10, -4 },
              { 14026, 10, -4 },
              { 169, 10, -3 },
              { -15772, 10, -4 },
              { -1129, 10, -4 },
              { -13609, 10, -4 },
              { 13961, 10, -4 },
              { 1624, 10, -4 },
              { -13837, 10, -4 },
              { -14, 10, -2 },
              { -2377, 10, -3 },
              { 18882, 10, -4 },
              { 13858, 10, -4 },
              { 1342, 10, -4 },
              { -1443, 10, -4 },
              { -20144, 10, -4 },
              { 22439, 10, -4 },
              { 3553, 10, -4 },
              { 13146, 10, -4 },
              { -4244, 10, -4 },
              { 12498, 10, -4 },
              { -3358, 10, -4 },
              { -1121, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "044145BB00000001"
              },
              {
                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 { 289741, 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 { 15223, 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 {
                  "100830 39 18410855456677538136",
                  "10291535 26 18131073697144339288",
                  "10319688 45 18125155189118996494",
                  "10411042 1 18050849115973246615",
                  "11056379 131 18410859892630084582",
                  "11101153 10 18119533382398166068",
                  "11315181 36 18187363268390823894",
                  "12091667 2 16370719332273372502",
                  "12107183 9 17974842874963381434",
                  "13073987 5 18335421249519694474",
                  "13631057 29 18337668732242602106",
                  "14251764 75 17766567854522746617",
                  "14598715 104 17988626525123913960",
                  "15021287 119 16877947140231992124",
                  "15183329 4 13686295756639305964",
                  "15778101 99 18411702050355008588",
                  "17093844 174 18335415764861898440",
                  "17844677 252 18338802320841783844",
                  "20771845 65 17839465836907135907",
                  "21304303 172 18271529818904908555",
                  "21315763 129 18338799026723330148",
                  "21426921 1 18410574011143216815",
                  "21796203 349 17396736501403552395",
                  "22956985 138 17257089801596934267",
                  "23081809 10 17676206884549641038",
                  "23522609 53 17822875121429974396",
                  "23523766 6 17832702753400290191",
                  "249057 25 17894917382201916766",
                  "270888 7 18123750855135475057",
                  "283562 15 18334853948511519635",
                  "397830 11 11458721542857243878",
                  "5104073 3 18041841706227665882",
                  "57634706 229 18058183725575603057",
                  "6327066 14 18264203600260043965",
                  "77188 2 17979074118008620319",
                  "7808743 9 18337952286020121528"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 42043, 10, -2 },
                  { 1866, 10, -2 },
                  { 453, 10, -2 },
                  { 97, 10, -2 },
                  { 6655, 10, -2 },
                  { 48, 10, -2 },
                  { 5, 10, -2 },
                  { -589, 10, -2 },
                  { -129, 10, -2 },
                  { -1269, 10, -2 },
                  { -37, 10, -2 },
                  { -8, 10, -1 },
                  { -45, 10, -2 },
                  { -17, 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 { 825511, 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 { 2527, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              42,
              175,
              147,
              129,
              100,
              142,
              24,
              180,
              117,
              71,
              134,
              101,
              103,
              72,
              153,
              140,
              48,
              63,
              173,
              108,
              82,
              150,
              105,
              176,
              146,
              43,
              19,
              171,
              38,
              97,
              25,
              73,
              151,
              141,
              5,
              157,
              12,
              34,
              31,
              116,
              114,
              152,
              111,
              96,
              178,
              45,
              112,
              6,
              122,
              149,
              168,
              20,
              68,
              136,
              109,
              113,
              8,
              87,
              3,
              26,
              93,
              27,
              57,
              182,
              118,
              158,
              135,
              22,
              137,
              69,
              37,
              121,
              162,
              90,
              170,
              78,
              139,
              98,
              30,
              18,
              49,
              107,
              81,
              181,
              51,
              127,
              74,
              9,
              80,
              84,
              54,
              124,
              177,
              52,
              183,
              28,
              59,
              75,
              148,
              55,
              66,
              115,
              16,
              172,
              10,
              17,
              35,
              169,
              159,
              88,
              104,
              156,
              164,
              7,
              33,
              161,
              174,
              102,
              165,
              144,
              2,
              13,
              179,
              130,
              126,
              44,
              36,
              163,
              92,
              94,
              133,
              47,
              119,
              145,
              99,
              95,
              67,
              110,
              125,
              128,
              60,
              58,
              64,
              77,
              41,
              166,
              86,
              91,
              70,
              106,
              138,
              154,
              23,
              46,
              14,
              132,
              65,
              40,
              143,
              50,
              155,
              61,
              83,
              120,
              21,
              29,
              11,
              53,
              131,
              56,
              85,
              89,
              39,
              79,
              4,
              62,
              167,
              15,
              160,
              76,
              32,
              123
            }
          }
        }
      }
    },
    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 {
          "16",
          "1 -0.43",
          "11 -0.14",
          "13 0.66",
          "14 -0.15",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.57",
          "20 0.14",
          "21 0.28",
          "39 0.15",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "8 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 { 11, 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 {
          "3",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "6 11 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 1
    }
  }
}