PC-Compounds ::= {
  {
    id {
      id cid 60129529
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        12,
        44,
        16,
        45,
        18,
        20,
        22,
        52,
        25,
        29,
        57,
        32,
        13,
        26,
        27,
        25,
        53,
        54,
        12,
        13,
        14,
        35,
        18,
        20,
        16,
        36,
        15,
        37,
        38,
        19,
        21,
        39,
        17,
        40,
        18,
        25,
        41,
        20,
        22,
        23,
        42,
        43,
        24,
        24,
        28,
        29,
        46,
        47,
        48,
        49,
        50,
        51,
        30,
        32,
        31,
        31,
        55,
        56,
        33,
        34,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 14,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 11,
        bottom 18,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 9,
        top 16,
        bottom 11,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 21,
        bottom 19,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 13,
        bottom 17,
        below 40,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 16,
        top 18,
        bottom 25,
        below 41,
        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,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -14327, 10, -4 },
              { -26355, 10, -4 },
              { -38294, 10, -4 },
              { -12217, 10, -4 },
              { 13311, 10, -4 },
              { -60373, 10, -4 },
              { 38824, 10, -4 },
              { 46307, 10, -4 },
              { -3821, 10, -3 },
              { -61102, 10, -4 },
              { -16331, 10, -4 },
              { -18157, 10, -4 },
              { -28494, 10, -4 },
              { -3292, 10, -4 },
              { 8587, 10, -4 },
              { -35322, 10, -4 },
              { -39696, 10, -4 },
              { -32671, 10, -4 },
              { 5926, 10, -4 },
              { -8497, 10, -4 },
              { 21489, 10, -4 },
              { 15817, 10, -4 },
              { 32748, 10, -4 },
              { 29923, 10, -4 },
              { -54641, 10, -4 },
              { -32025, 10, -4 },
              { -49939, 10, -4 },
              { 46004, 10, -4 },
              { 40604, 10, -4 },
              { 56471, 10, -4 },
              { 5377, 10, -3 },
              { 49447, 10, -4 },
              { 57028, 10, -4 },
              { 53685, 10, -4 },
              { -14343, 10, -4 },
              { -24821, 10, -4 },
              { -4646, 10, -4 },
              { -1038, 10, -4 },
              { 986, 10, -3 },
              { -43678, 10, -4 },
              { -36788, 10, -4 },
              { 19879, 10, -4 },
              { 24022, 10, -4 },
              { -15786, 10, -4 },
              { -31066, 10, -4 },
              { -26029, 10, -4 },
              { -26001, 10, -4 },
              { -39699, 10, -4 },
              { -56392, 10, -4 },
              { -47272, 10, -4 },
              { -56522, 10, -4 },
              { 3751, 10, -4 },
              { -56125, 10, -4 },
              { -71225, 10, -4 },
              { 66796, 10, -4 },
              { 62061, 10, -4 },
              { 47446, 10, -4 },
              { 67753, 10, -4 },
              { 54579, 10, -4 },
              { 42937, 10, -4 },
              { 56551, 10, -4 },
              { 59, 10, -1 }
            },
            y {
              { 717, 10, -3 },
              { -4654, 10, -4 },
              { 15647, 10, -4 },
              { 23784, 10, -4 },
              { 32188, 10, -4 },
              { 3078, 10, -4 },
              { 36191, 10, -4 },
              { -23358, 10, -4 },
              { -2152, 10, -3 },
              { 11043, 10, -4 },
              { -10306, 10, -4 },
              { 4751, 10, -4 },
              { -16725, 10, -4 },
              { -13247, 10, -4 },
              { -5092, 10, -4 },
              { -7161, 10, -4 },
              { 6288, 10, -4 },
              { 9286, 10, -4 },
              { 968, 10, -3 },
              { 13723, 10, -4 },
              { -9139, 10, -4 },
              { 18714, 10, -4 },
              { 51, 10, -3 },
              { 14183, 10, -4 },
              { 6628, 10, -4 },
              { -31501, 10, -4 },
              { -27032, 10, -4 },
              { -4054, 10, -4 },
              { 22915, 10, -4 },
              { 4797, 10, -4 },
              { 18243, 10, -4 },
              { -17972, 10, -4 },
              { -26112, 10, -4 },
              { -40946, 10, -4 },
              { -15188, 10, -4 },
              { -25346, 10, -4 },
              { -1122, 10, -3 },
              { -23965, 10, -4 },
              { -7178, 10, -4 },
              { -12049, 10, -4 },
              { 14501, 10, -4 },
              { -9403, 10, -4 },
              { -19303, 10, -4 },
              { 16587, 10, -4 },
              { 79, 10, -3 },
              { -38845, 10, -4 },
              { -27035, 10, -4 },
              { -37132, 10, -4 },
              { -19651, 10, -4 },
              { -34686, 10, -4 },
              { -31852, 10, -4 },
              { 33821, 10, -4 },
              { 13775, 10, -4 },
              { 11653, 10, -4 },
              { 1398, 10, -4 },
              { 24992, 10, -4 },
              { 40416, 10, -4 },
              { -24699, 10, -4 },
              { -2209, 10, -3 },
              { -4253, 10, -3 },
              { -45466, 10, -4 },
              { -46189, 10, -4 }
            },
            z {
              { 21523, 10, -4 },
              { -23365, 10, -4 },
              { 15586, 10, -4 },
              { -5709, 10, -4 },
              { -2299, 10, -4 },
              { 5091, 10, -4 },
              { 4939, 10, -4 },
              { -15771, 10, -4 },
              { 7396, 10, -4 },
              { -16483, 10, -4 },
              { 4715, 10, -4 },
              { 7952, 10, -4 },
              { -2531, 10, -4 },
              { -3125, 10, -4 },
              { 2108, 10, -4 },
              { -12507, 10, -4 },
              { -6492, 10, -4 },
              { 6655, 10, -4 },
              { 588, 10, -4 },
              { 281, 10, -4 },
              { -524, 10, -3 },
              { -706, 10, -4 },
              { -2399, 10, -4 },
              { -302, 10, -4 },
              { -5178, 10, -4 },
              { 16061, 10, -4 },
              { 686, 10, -4 },
              { -2347, 10, -4 },
              { 2269, 10, -4 },
              { 103, 10, -4 },
              { 2461, 10, -4 },
              { -4981, 10, -4 },
              { 5628, 10, -4 },
              { 5394, 10, -4 },
              { 14281, 10, -4 },
              { -8304, 10, -4 },
              { -13814, 10, -4 },
              { -2322, 10, -4 },
              { 12829, 10, -4 },
              { -17588, 10, -4 },
              { -13187, 10, -4 },
              { -16098, 10, -4 },
              { -2012, 10, -4 },
              { 23491, 10, -4 },
              { -29904, 10, -4 },
              { 10559, 10, -4 },
              { 24018, 10, -4 },
              { 21531, 10, -4 },
              { -4063, 10, -4 },
              { -6704, 10, -4 },
              { 8029, 10, -4 },
              { -202, 10, -3 },
              { -24896, 10, -4 },
              { -16794, 10, -4 },
              { 16, 10, -3 },
              { 4434, 10, -4 },
              { 6476, 10, -4 },
              { 3912, 10, -4 },
              { 15522, 10, -4 },
              { 6751, 10, -4 },
              { -4157, 10, -4 },
              { 13392, 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 "039580F900000007"
              },
              {
                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 { 109381, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 91457, 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 {
                  "10622 236 17987212560737480182",
                  "10835480 77 18339355365794135724",
                  "11135609 12 18042698380193191507",
                  "12107183 9 18126295133895262960",
                  "12236239 1 17988642982678741197",
                  "12422481 6 17846233106619250855",
                  "12788726 201 18201432524654129521",
                  "131258 43 16844193181632098948",
                  "13140716 1 18340498802009620048",
                  "13224815 77 18130796714597606408",
                  "13533116 47 18131068225624938288",
                  "13782708 43 17749398087259536675",
                  "13811026 1 18409442609451755278",
                  "15001296 14 18261106349251028186",
                  "15183329 4 18273214175094562468",
                  "15196674 1 18339361971395288477",
                  "15361156 5 18114476629579598116",
                  "15420108 30 17121152265427479944",
                  "17349148 13 17988928851111356168",
                  "17492 89 18339646740881434330",
                  "17844677 252 18341339980171608598",
                  "19958102 18 18186794803599836911",
                  "20028762 73 17988075583229321006",
                  "20511986 3 17988064686754410796",
                  "21033648 144 18408880750166794117",
                  "21033648 29 18127681836800423208",
                  "21033650 10 16588299441588187228",
                  "21279426 13 18335417954588461159",
                  "22393880 68 18186513319600142235",
                  "23559900 14 18410851074998279352",
                  "3004659 81 18333733486354351374",
                  "32027 91 18336540509153837986",
                  "335352 9 18410293571300753365",
                  "3633792 109 18341043018265716717",
                  "3729539 64 17897156919262304203",
                  "4015057 19 18272080622031291057",
                  "404807 14 15475108591972300583",
                  "4073 2 18262241131049362474",
                  "4144715 1 18261682557483441179",
                  "460360 51 18338817683290896804",
                  "463206 1 18190187780672056778",
                  "50009960 94 18115283654346733850",
                  "5081480 168 15574719143994854135",
                  "5104073 3 18343588438648230026",
                  "6695519 79 17623865921261095696",
                  "9709674 26 18336833103367990898",
                  "9981440 41 17477473674548262256"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64279, 10, -2 },
                  { 1472, 10, -2 },
                  { 385, 10, -2 },
                  { 128, 10, -2 },
                  { 203, 10, -2 },
                  { 152, 10, -2 },
                  { 9, 10, -2 },
                  { 466, 10, -2 },
                  { 113, 10, -2 },
                  { 421, 10, -2 },
                  { -79, 10, -2 },
                  { -136, 10, -2 },
                  { 24, 10, -2 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1404625, 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 { 345, 10, 0 }
              }
            }
          }
        },
        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 {
              7,
              25,
              26,
              52,
              35,
              50,
              2,
              8,
              30,
              17,
              45,
              31,
              40,
              46,
              18,
              24,
              3,
              29,
              22,
              19,
              32,
              49,
              12,
              47,
              4,
              34,
              54,
              48,
              21,
              37,
              9,
              33,
              42,
              28,
              15,
              14,
              43,
              36,
              1,
              10,
              55,
              51,
              16,
              27,
              20,
              13,
              23,
              44,
              39,
              41,
              11,
              5,
              53,
              6,
              38
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.68",
          "10 -0.8",
          "12 0.4",
          "13 0.27",
          "15 0.14",
          "16 0.28",
          "17 0.12",
          "18 0.45",
          "19 -0.12",
          "2 -0.68",
          "20 0.49",
          "21 0.14",
          "22 0.05",
          "23 -0.14",
          "24 0.03",
          "25 0.57",
          "26 0.27",
          "27 0.27",
          "28 0.09",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.42",
          "33 0.06",
          "4 -0.57",
          "44 0.4",
          "45 0.4",
          "5 -0.53",
          "52 0.45",
          "53 0.37",
          "54 0.37",
          "55 0.15",
          "56 0.15",
          "57 0.45",
          "6 -0.57",
          "7 -0.53",
          "8 -0.57",
          "9 -0.81"
        }
      },
      {
        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 { 5, 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 {
          "18",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 donor",
          "1 17 anion",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 34 hydrophobe",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 cation",
          "6 11 12 13 16 17 18 rings",
          "6 11 12 14 15 19 20 rings",
          "6 15 19 21 22 23 24 rings",
          "6 23 24 28 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 6,
      atom-chiral-def 4,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 405
    }
  }
}