PC-Compounds ::= {
  {
    id {
      id cid 54736989
    },
    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
      },
      element {
        o,
        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,
        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,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        32,
        32,
        33
      },
      aid2 {
        14,
        41,
        15,
        42,
        17,
        43,
        19,
        20,
        51,
        23,
        52,
        22,
        30,
        57,
        31,
        16,
        28,
        29,
        31,
        55,
        56,
        14,
        15,
        16,
        34,
        14,
        17,
        18,
        35,
        36,
        19,
        20,
        22,
        37,
        21,
        25,
        19,
        23,
        24,
        26,
        27,
        24,
        26,
        31,
        38,
        39,
        40,
        30,
        32,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        33,
        33,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 14,
        top 15,
        bottom 16,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 14,
        top 18,
        bottom 17,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 13,
        bottom 12,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 19,
        bottom 12,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 10,
        top 12,
        bottom 22,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 13,
        bottom 21,
        below 25,
        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
        },
        conformers {
          {
            x {
              { 1246, 10, -3 },
              { 1229, 10, -3 },
              { -17922, 10, -4 },
              { -151, 10, -4 },
              { 26089, 10, -4 },
              { -24814, 10, -4 },
              { 43578, 10, -4 },
              { -50557, 10, -4 },
              { 58999, 10, -4 },
              { 23427, 10, -4 },
              { 45157, 10, -4 },
              { 10772, 10, -4 },
              { -9974, 10, -4 },
              { 4417, 10, -4 },
              { 12462, 10, -4 },
              { 24213, 10, -4 },
              { -21164, 10, -4 },
              { -11837, 10, -4 },
              { 244, 10, -4 },
              { 25565, 10, -4 },
              { -34925, 10, -4 },
              { 35136, 10, -4 },
              { -23693, 10, -4 },
              { 35878, 10, -4 },
              { -21235, 10, -4 },
              { -3594, 10, -3 },
              { -46787, 10, -4 },
              { 12567, 10, -4 },
              { 3615, 10, -3 },
              { -48683, 10, -4 },
              { 47881, 10, -4 },
              { -59328, 10, -4 },
              { -60275, 10, -4 },
              { 3728, 10, -4 },
              { -11217, 10, -4 },
              { 4225, 10, -4 },
              { 27245, 10, -4 },
              { -11268, 10, -4 },
              { -27335, 10, -4 },
              { -24966, 10, -4 },
              { 8461, 10, -4 },
              { 4255, 10, -4 },
              { -25503, 10, -4 },
              { -46522, 10, -4 },
              { 273, 10, -3 },
              { 13304, 10, -4 },
              { 12747, 10, -4 },
              { 4144, 10, -3 },
              { 42779, 10, -4 },
              { 3458, 10, -3 },
              { 18861, 10, -4 },
              { -16076, 10, -4 },
              { -68324, 10, -4 },
              { -70117, 10, -4 },
              { 3579, 10, -3 },
              { 52593, 10, -4 },
              { -60063, 10, -4 }
            },
            y {
              { 5531, 10, -4 },
              { -12806, 10, -4 },
              { 21897, 10, -4 },
              { -2891, 10, -3 },
              { -28727, 10, -4 },
              { -23701, 10, -4 },
              { 14974, 10, -4 },
              { -23596, 10, -4 },
              { -11599, 10, -4 },
              { 27379, 10, -4 },
              { -19913, 10, -4 },
              { 5947, 10, -4 },
              { 4163, 10, -4 },
              { 985, 10, -3 },
              { -9399, 10, -4 },
              { 12847, 10, -4 },
              { 148, 10, -2 },
              { -8472, 10, -4 },
              { -16723, 10, -4 },
              { -14868, 10, -4 },
              { 8369, 10, -4 },
              { 7644, 10, -4 },
              { -12535, 10, -4 },
              { -7167, 10, -4 },
              { 25251, 10, -4 },
              { -4905, 10, -4 },
              { 15623, 10, -4 },
              { 32733, 10, -4 },
              { 33598, 10, -4 },
              { -10679, 10, -4 },
              { -13008, 10, -4 },
              { 9793, 10, -4 },
              { -3391, 10, -4 },
              { 9018, 10, -4 },
              { 1052, 10, -4 },
              { 20728, 10, -4 },
              { 1027, 10, -3 },
              { 29326, 10, -4 },
              { 33997, 10, -4 },
              { 20961, 10, -4 },
              { 9056, 10, -4 },
              { -9056, 10, -4 },
              { 27476, 10, -4 },
              { 25995, 10, -4 },
              { 30233, 10, -4 },
              { 29514, 10, -4 },
              { 43703, 10, -4 },
              { 28291, 10, -4 },
              { 35093, 10, -4 },
              { 43828, 10, -4 },
              { -32123, 10, -4 },
              { -27548, 10, -4 },
              { 15571, 10, -4 },
              { -7828, 10, -4 },
              { -20779, 10, -4 },
              { -24415, 10, -4 },
              { -25594, 10, -4 }
            },
            z {
              { -18496, 10, -4 },
              { 21542, 10, -4 },
              { 5724, 10, -4 },
              { 156, 10, -4 },
              { 1949, 10, -4 },
              { 11639, 10, -4 },
              { -5133, 10, -4 },
              { 6041, 10, -4 },
              { -33, 10, -2 },
              { 78, 10, -2 },
              { -19805, 10, -4 },
              { 6163, 10, -4 },
              { -9322, 10, -4 },
              { -7497, 10, -4 },
              { 7624, 10, -4 },
              { 9124, 10, -4 },
              { -6299, 10, -4 },
              { -125, 10, -3 },
              { 1804, 10, -4 },
              { 2046, 10, -4 },
              { -428, 10, -3 },
              { 1, 10, -4 },
              { 357, 10, -3 },
              { -202, 10, -3 },
              { -17673, 10, -4 },
              { 453, 10, -4 },
              { -6557, 10, -4 },
              { 16035, 10, -4 },
              { 1152, 10, -3 },
              { 2028, 10, -4 },
              { -826, 10, -3 },
              { -4759, 10, -4 },
              { -569, 10, -4 },
              { 14014, 10, -4 },
              { -1981, 10, -3 },
              { -8351, 10, -4 },
              { 19386, 10, -4 },
              { -19609, 10, -4 },
              { -15152, 10, -4 },
              { -27039, 10, -4 },
              { -26629, 10, -4 },
              { 25533, 10, -4 },
              { 8166, 10, -4 },
              { -9759, 10, -4 },
              { 12198, 10, -4 },
              { 26488, 10, -4 },
              { 15937, 10, -4 },
              { 19524, 10, -4 },
              { 2959, 10, -4 },
              { 15198, 10, -4 },
              { 7486, 10, -4 },
              { 13348, 10, -4 },
              { -6666, 10, -4 },
              { 687, 10, -4 },
              { -23628, 10, -4 },
              { -25039, 10, -4 },
              { 6469, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0343385D00000002"
              },
              {
                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 { 1251495, 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 { 9146, 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 18335983172691218828",
                  "10366900 7 18113901524747104665",
                  "10369192 42 17979066408369114860",
                  "11045977 3 18410853266064765261",
                  "11513181 2 18123196971783435911",
                  "11595378 159 16298654002598625813",
                  "12011746 2 18334857178194310327",
                  "12107698 1 17846214428065098993",
                  "12236239 1 17022907821819965190",
                  "12403259 415 18260820476412299301",
                  "13140716 1 18334283280548768603",
                  "13224815 77 18186513315690010917",
                  "13402501 40 18409448085244608550",
                  "13583140 156 18271245040396110239",
                  "13757389 114 16537369337299151900",
                  "13782708 43 18411141363259145315",
                  "14223421 5 18336254721729080161",
                  "14790565 3 18046068430451163445",
                  "14955137 171 18130224857224898342",
                  "15196674 1 18334857225491639415",
                  "15629462 23 17984433936124207946",
                  "1601671 61 18335137544779528874",
                  "17349148 13 16732979843107582829",
                  "17909252 39 18130511830123543298",
                  "1813 80 17059792013721898036",
                  "18608769 82 18335703891988453046",
                  "19591789 44 18409727374093599478",
                  "20691752 17 17023172868905263146",
                  "21033648 29 18340479088510788297",
                  "21267235 1 18259994782066510443",
                  "21279426 13 18411980222370266357",
                  "21792961 116 18337405838212123550",
                  "221357 26 18341049635876233844",
                  "22149856 69 18263380217276041475",
                  "22182313 1 18187908599998325525",
                  "22393880 68 18334288743609765429",
                  "23536364 44 18053387596041641228",
                  "23559900 14 18407757045362837781",
                  "3004659 81 18334581214188148142",
                  "3411729 13 18338226198039478576",
                  "350125 39 18335701619940379444",
                  "392239 28 18340486772439662233",
                  "4093350 32 16845581945283472576",
                  "437815 12 18272939280239903204",
                  "46194498 28 18272374165791854550",
                  "484989 97 18336558195839614850",
                  "5104073 3 18334290972961491465",
                  "5776283 40 18118698844826076276",
                  "59755656 215 18334858273405871551",
                  "6287921 2 18119248617075696892",
                  "6442390 28 18263357152167537746",
                  "6823239 73 18409722958988629960",
                  "7495541 125 18412825780970856124",
                  "9709674 26 18337669836254262843"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61634, 10, -2 },
                  { 1151, 10, -2 },
                  { 346, 10, -2 },
                  { 136, 10, -2 },
                  { 63, 10, -1 },
                  { 113, 10, -2 },
                  { 12, 10, -2 },
                  { -177, 10, -2 },
                  { 181, 10, -2 },
                  { -197, 10, -2 },
                  { -89, 10, -2 },
                  { -75, 10, -2 },
                  { 31, 10, -2 },
                  { 236, 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 { 1364385, 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 { 3217, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              2,
              1,
              3
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.68",
          "10 -0.81",
          "11 -0.8",
          "13 0.14",
          "14 0.28",
          "15 0.48",
          "16 0.33",
          "17 0.42",
          "18 -0.12",
          "19 0.49",
          "2 -0.68",
          "20 -0.06",
          "21 -0.14",
          "22 0.49",
          "23 0.05",
          "24 0.03",
          "26 0.03",
          "27 -0.15",
          "28 0.27",
          "29 0.27",
          "3 -0.68",
          "30 0.08",
          "31 0.62",
          "32 -0.15",
          "33 -0.15",
          "4 -0.57",
          "41 0.4",
          "42 0.4",
          "43 0.4",
          "44 0.15",
          "5 -0.53",
          "51 0.45",
          "52 0.45",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "56 0.37",
          "57 0.45",
          "6 -0.53",
          "7 -0.57",
          "8 -0.53",
          "9 -0.57"
        }
      },
      {
        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 { 26, 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 {
          "18",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 cation",
          "1 11 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "6 12 13 14 15 18 19 rings",
          "6 12 15 16 20 22 24 rings",
          "6 13 17 18 21 23 26 rings",
          "6 21 26 27 30 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 168
    }
  }
}