PC-Compounds ::= {
  {
    id {
      id cid 52205792
    },
    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
      },
      element {
        f,
        f,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        29
      },
      aid2 {
        26,
        27,
        8,
        20,
        9,
        21,
        10,
        47,
        11,
        48,
        14,
        15,
        46,
        10,
        12,
        30,
        11,
        13,
        31,
        14,
        32,
        15,
        33,
        16,
        34,
        35,
        17,
        36,
        37,
        38,
        39,
        40,
        41,
        18,
        42,
        43,
        19,
        44,
        45,
        20,
        22,
        21,
        23,
        24,
        25,
        26,
        49,
        27,
        50,
        28,
        51,
        29,
        52,
        28,
        29,
        53,
        54
      },
      order {
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 10,
        bottom 12,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 11,
        bottom 13,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 14,
        bottom 8,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 15,
        bottom 9,
        below 33,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 40093, 10, -4 },
              { -16755, 10, -4 },
              { 19428, 10, -4 },
              { -19935, 10, -4 },
              { 13908, 10, -4 },
              { -42728, 10, -4 },
              { -7216, 10, -4 },
              { 20771, 10, -4 },
              { -31359, 10, -4 },
              { 16722, 10, -4 },
              { -31157, 10, -4 },
              { 35071, 10, -4 },
              { -44354, 10, -4 },
              { 4343, 10, -4 },
              { -18728, 10, -4 },
              { 38512, 10, -4 },
              { -44382, 10, -4 },
              { 34153, 10, -4 },
              { -31152, 10, -4 },
              { 24904, 10, -4 },
              { -1981, 10, -3 },
              { 39161, 10, -4 },
              { -29986, 10, -4 },
              { 21046, 10, -4 },
              { -7598, 10, -4 },
              { 35198, 10, -4 },
              { -17751, 10, -4 },
              { 26177, 10, -4 },
              { -6576, 10, -4 },
              { 13917, 10, -4 },
              { -30417, 10, -4 },
              { 24867, 10, -4 },
              { -31972, 10, -4 },
              { 42042, 10, -4 },
              { 36424, 10, -4 },
              { -45032, 10, -4 },
              { -53215, 10, -4 },
              { 6552, 10, -4 },
              { 197, 10, -3 },
              { -21012, 10, -4 },
              { -16483, 10, -4 },
              { 49309, 10, -4 },
              { 33397, 10, -4 },
              { -52491, 10, -4 },
              { -46193, 10, -4 },
              { -9441, 10, -4 },
              { 22313, 10, -4 },
              { -41984, 10, -4 },
              { 46227, 10, -4 },
              { -38629, 10, -4 },
              { 13981, 10, -4 },
              { 1132, 10, -4 },
              { 23121, 10, -4 },
              { 2932, 10, -4 }
            },
            y {
              { -36829, 10, -4 },
              { -50541, 10, -4 },
              { 14069, 10, -4 },
              { 3985, 10, -4 },
              { 4186, 10, -3 },
              { 29732, 10, -4 },
              { 30134, 10, -4 },
              { 21281, 10, -4 },
              { 9295, 10, -4 },
              { 35714, 10, -4 },
              { 24413, 10, -4 },
              { 20566, 10, -4 },
              { 3317, 10, -4 },
              { 36886, 10, -4 },
              { 31057, 10, -4 },
              { 6057, 10, -4 },
              { -11693, 10, -4 },
              { -2909, 10, -4 },
              { -17706, 10, -4 },
              { 1495, 10, -4 },
              { -966, 10, -3 },
              { -15965, 10, -4 },
              { -31574, 10, -4 },
              { -691, 10, -3 },
              { -1538, 10, -3 },
              { -24387, 10, -4 },
              { -37278, 10, -4 },
              { -19847, 10, -4 },
              { -29181, 10, -4 },
              { 16853, 10, -4 },
              { 6954, 10, -4 },
              { 41263, 10, -4 },
              { 26974, 10, -4 },
              { 24314, 10, -4 },
              { 26628, 10, -4 },
              { 5072, 10, -4 },
              { 7767, 10, -4 },
              { 32977, 10, -4 },
              { 47544, 10, -4 },
              { 41627, 10, -4 },
              { 2659, 10, -3 },
              { 5165, 10, -4 },
              { 2908, 10, -4 },
              { -16347, 10, -4 },
              { -13628, 10, -4 },
              { 34222, 10, -4 },
              { 42952, 10, -4 },
              { 27848, 10, -4 },
              { -19629, 10, -4 },
              { -38009, 10, -4 },
              { -3464, 10, -4 },
              { -9129, 10, -4 },
              { -26397, 10, -4 },
              { -33616, 10, -4 }
            },
            z {
              { 8895, 10, -4 },
              { -8448, 10, -4 },
              { 6427, 10, -4 },
              { -2082, 10, -4 },
              { -15747, 10, -4 },
              { 9347, 10, -4 },
              { 1, 10, -4 },
              { -5916, 10, -4 },
              { 4809, 10, -4 },
              { -3178, 10, -4 },
              { 2904, 10, -4 },
              { -11241, 10, -4 },
              { -552, 10, -4 },
              { 5743, 10, -4 },
              { 8878, 10, -4 },
              { -14361, 10, -4 },
              { 2046, 10, -4 },
              { -3131, 10, -4 },
              { -1737, 10, -4 },
              { 6427, 10, -4 },
              { -345, 10, -3 },
              { -2272, 10, -4 },
              { -3343, 10, -4 },
              { 16901, 10, -4 },
              { -7107, 10, -4 },
              { 8123, 10, -4 },
              { -6871, 10, -4 },
              { 17723, 10, -4 },
              { -8789, 10, -4 },
              { -13289, 10, -4 },
              { 1551, 10, -3 },
              { 1637, 10, -4 },
              { -7731, 10, -4 },
              { -3627, 10, -4 },
              { -20255, 10, -4 },
              { -11372, 10, -4 },
              { 4097, 10, -4 },
              { 15746, 10, -4 },
              { 6881, 10, -4 },
              { 10792, 10, -4 },
              { 18647, 10, -4 },
              { -16019, 10, -4 },
              { -23538, 10, -4 },
              { -3674, 10, -4 },
              { 12689, 10, -4 },
              { -9068, 10, -4 },
              { -20497, 10, -4 },
              { 1886, 10, -3 },
              { -9675, 10, -4 },
              { -191, 10, -3 },
              { 24407, 10, -4 },
              { -8724, 10, -4 },
              { 25829, 10, -4 },
              { -11595, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031C98E000000001"
              },
              {
                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 { 702002, 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 { 60958, 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 {
                  "10940486 97 18341041987210165774",
                  "11014199 57 18339634672218582898",
                  "11578080 2 17536279847173446975",
                  "12553582 1 18052532459315548347",
                  "13122387 1 18339923826316672121",
                  "13140716 1 18269550533705611201",
                  "14117953 113 17833830474162081221",
                  "14178342 30 18196636613715451120",
                  "14647877 51 16323430096623546706",
                  "15297060 5 17986681372013782800",
                  "15403338 16 16736923585152561881",
                  "15439362 3 15599754582122005672",
                  "16728300 4 16814038876601383811",
                  "17093844 170 17548979953719414396",
                  "17909252 39 17555483934766603708",
                  "19319366 153 18041571324871755994",
                  "19930381 70 17403171994346648327",
                  "20764821 26 18052270504833076423",
                  "22113638 7 18338231544719743853",
                  "229767 44 17761479297655851282",
                  "23559900 14 18059027188369523351",
                  "238 59 17756428519173052648",
                  "238918 7 17406250154490030906",
                  "3027735 51 17402307301429404381",
                  "340366 18 18264205820462022057",
                  "463206 1 17545888586567765249",
                  "7097593 13 18337381738185020998"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5538, 10, -1 },
                  { 852, 10, -2 },
                  { 645, 10, -2 },
                  { 127, 10, -2 },
                  { 168, 10, -2 },
                  { 0, 10, 0 },
                  { 16, 10, -2 },
                  { 192, 10, -2 },
                  { -2, 10, -2 },
                  { 84, 10, -2 },
                  { -43, 10, -2 },
                  { -106, 10, -2 },
                  { 11, 10, -2 },
                  { -296, 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 { 1192197, 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 { 3053, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              82,
              78,
              10,
              84,
              57,
              31,
              53,
              40,
              66,
              73,
              13,
              2,
              33,
              51,
              36,
              28,
              92,
              16,
              76,
              112,
              99,
              59,
              109,
              103,
              17,
              79,
              27,
              67,
              63,
              100,
              8,
              94,
              12,
              93,
              3,
              35,
              85,
              105,
              47,
              25,
              88,
              39,
              91,
              44,
              64,
              48,
              97,
              71,
              18,
              83,
              20,
              102,
              106,
              114,
              70,
              55,
              74,
              87,
              45,
              75,
              5,
              98,
              95,
              65,
              61,
              56,
              107,
              9,
              21,
              23,
              37,
              52,
              34,
              15,
              22,
              101,
              89,
              77,
              14,
              108,
              86,
              46,
              104,
              81,
              80,
              62,
              49,
              43,
              24,
              68,
              38,
              26,
              4,
              96,
              30,
              11,
              32,
              6,
              41,
              50,
              29,
              54,
              69,
              111,
              42,
              60,
              110,
              19,
              72,
              7,
              58,
              113,
              90
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.28",
          "11 0.28",
          "14 0.27",
          "15 0.27",
          "16 0.14",
          "17 0.14",
          "18 -0.14",
          "19 -0.14",
          "2 -0.19",
          "20 0.08",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.19",
          "27 0.19",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "4 -0.36",
          "46 0.36",
          "47 0.4",
          "48 0.4",
          "49 0.15",
          "5 -0.68",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.68",
          "7 -0.9",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 76, 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 {
          "12",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "6 18 20 22 24 26 28 rings",
          "6 19 21 23 25 27 29 rings",
          "6 3 8 12 16 18 20 rings",
          "6 4 9 13 17 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}