PC-Compounds ::= {
  {
    id {
      id cid 55869671
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        13,
        17,
        7,
        8,
        11,
        9,
        10,
        17,
        12,
        13,
        15,
        18,
        24,
        25,
        9,
        33,
        34,
        10,
        35,
        36,
        37,
        38,
        39,
        40,
        13,
        41,
        42,
        14,
        43,
        44,
        16,
        45,
        46,
        16,
        19,
        20,
        18,
        21,
        22,
        47,
        23,
        48,
        26,
        49,
        23,
        50,
        53,
        27,
        51,
        52,
        26,
        54,
        55,
        28,
        29,
        30,
        56,
        31,
        57,
        32,
        58,
        32,
        59,
        60
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 29509, 10, -4 },
              { -43596, 10, -4 },
              { 6091, 10, -4 },
              { -2136, 10, -3 },
              { 38527, 10, -4 },
              { -47425, 10, -4 },
              { -4169, 10, -4 },
              { 443, 10, -4 },
              { -15959, 10, -4 },
              { -1136, 10, -3 },
              { 17537, 10, -4 },
              { 38026, 10, -4 },
              { 29113, 10, -4 },
              { 50388, 10, -4 },
              { 50202, 10, -4 },
              { 57269, 10, -4 },
              { -35157, 10, -4 },
              { -40244, 10, -4 },
              { 54947, 10, -4 },
              { 69168, 10, -4 },
              { -38777, 10, -4 },
              { 66943, 10, -4 },
              { 74007, 10, -4 },
              { -51205, 10, -4 },
              { -50558, 10, -4 },
              { -45304, 10, -4 },
              { -39932, 10, -4 },
              { -35967, 10, -4 },
              { -33475, 10, -4 },
              { -25544, 10, -4 },
              { -23052, 10, -4 },
              { -19086, 10, -4 },
              { -7714, 10, -4 },
              { 33, 10, -4 },
              { 7944, 10, -4 },
              { -294, 10, -3 },
              { -12801, 10, -4 },
              { -23725, 10, -4 },
              { -15506, 10, -4 },
              { -8008, 10, -4 },
              { 15181, 10, -4 },
              { 20498, 10, -4 },
              { 28878, 10, -4 },
              { 37757, 10, -4 },
              { 56673, 10, -4 },
              { 47546, 10, -4 },
              { 49754, 10, -4 },
              { 74623, 10, -4 },
              { -33645, 10, -4 },
              { 70842, 10, -4 },
              { -55263, 10, -4 },
              { -5948, 10, -3 },
              { 83307, 10, -4 },
              { -56228, 10, -4 },
              { -46102, 10, -4 },
              { -40894, 10, -4 },
              { -36478, 10, -4 },
              { -22445, 10, -4 },
              { -18034, 10, -4 },
              { -10967, 10, -4 }
            },
            y {
              { -1995, 10, -3 },
              { -15671, 10, -4 },
              { -10713, 10, -4 },
              { -16702, 10, -4 },
              { 1461, 10, -4 },
              { -3054, 10, -4 },
              { -9006, 10, -4 },
              { -7985, 10, -4 },
              { -184, 10, -2 },
              { -17255, 10, -4 },
              { -1992, 10, -4 },
              { 16029, 10, -4 },
              { -7813, 10, -4 },
              { 22296, 10, -4 },
              { -1397, 10, -4 },
              { 10381, 10, -4 },
              { -15468, 10, -4 },
              { -13859, 10, -4 },
              { -13596, 10, -4 },
              { 1027, 10, -3 },
              { -22558, 10, -4 },
              { -13797, 10, -4 },
              { -1952, 10, -4 },
              { 8425, 10, -4 },
              { -4722, 10, -4 },
              { -16777, 10, -4 },
              { 18231, 10, -4 },
              { 21669, 10, -4 },
              { 23863, 10, -4 },
              { 30739, 10, -4 },
              { 32932, 10, -4 },
              { 3637, 10, -3 },
              { 1385, 10, -4 },
              { -11302, 10, -4 },
              { -9463, 10, -4 },
              { 2448, 10, -4 },
              { -28864, 10, -4 },
              { -16657, 10, -4 },
              { -14334, 10, -4 },
              { -27667, 10, -4 },
              { 8375, 10, -4 },
              { -2375, 10, -4 },
              { 20108, 10, -4 },
              { 17848, 10, -4 },
              { 27284, 10, -4 },
              { 29438, 10, -4 },
              { -22937, 10, -4 },
              { 19446, 10, -4 },
              { -32075, 10, -4 },
              { -23246, 10, -4 },
              { 478, 10, -3 },
              { 13536, 10, -4 },
              { -2311, 10, -4 },
              { 2724, 10, -4 },
              { -20946, 10, -4 },
              { 17344, 10, -4 },
              { 21398, 10, -4 },
              { 33403, 10, -4 },
              { 37331, 10, -4 },
              { 43427, 10, -4 }
            },
            z {
              { 7316, 10, -4 },
              { 16086, 10, -4 },
              { 14504, 10, -4 },
              { 8943, 10, -4 },
              { 5094, 10, -4 },
              { -10964, 10, -4 },
              { 24894, 10, -4 },
              { 121, 10, -3 },
              { 22413, 10, -4 },
              { -1777, 10, -4 },
              { 1711, 10, -3 },
              { 7546, 10, -4 },
              { 9346, 10, -4 },
              { 1007, 10, -4 },
              { -2287, 10, -4 },
              { -4801, 10, -4 },
              { 7138, 10, -4 },
              { -6549, 10, -4 },
              { -6884, 10, -4 },
              { -11922, 10, -4 },
              { -17127, 10, -4 },
              { -1407, 10, -3 },
              { -16576, 10, -4 },
              { -3017, 10, -4 },
              { -24202, 10, -4 },
              { -28296, 10, -4 },
              { -94, 10, -3 },
              { 11984, 10, -4 },
              { -11946, 10, -4 },
              { 13902, 10, -4 },
              { -1003, 10, -3 },
              { 2895, 10, -4 },
              { 25137, 10, -4 },
              { 34759, 10, -4 },
              { -6646, 10, -4 },
              { 55, 10, -3 },
              { 23333, 10, -4 },
              { 29932, 10, -4 },
              { -11425, 10, -4 },
              { -2554, 10, -4 },
              { 14626, 10, -4 },
              { 27668, 10, -4 },
              { 3104, 10, -4 },
              { 18348, 10, -4 },
              { 8449, 10, -4 },
              { -6784, 10, -4 },
              { -5136, 10, -4 },
              { -13857, 10, -4 },
              { -16886, 10, -4 },
              { -17762, 10, -4 },
              { 6481, 10, -4 },
              { -8098, 10, -4 },
              { -22181, 10, -4 },
              { -29627, 10, -4 },
              { -38236, 10, -4 },
              { 2065, 10, -3 },
              { -2209, 10, -3 },
              { 23964, 10, -4 },
              { -18598, 10, -4 },
              { 4388, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035480E700000001"
              },
              {
                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 { 864483, 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 { 45759, 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 {
                  "10 15 14851599982098060975",
                  "10429389 16 18196948690544954222",
                  "10454371 7 18412551994086410404",
                  "10670039 82 18334858316434496528",
                  "10871710 139 18261944143099671517",
                  "11477941 20 18342733044108412100",
                  "13627167 48 18114175281456523062",
                  "13761468 95 18125446302297451897",
                  "13782708 43 17203321256209790654",
                  "14910302 57 17417512713985625003",
                  "14931854 50 18261659433748583485",
                  "15183329 4 18410857634146725558",
                  "15274700 21 17095814329978000249",
                  "16994733 274 15648435773353651413",
                  "19958102 18 17704065218345591070",
                  "23516275 100 18049144859849767724",
                  "255183 451 17766828800098965087",
                  "3552219 110 16880227596041063643",
                  "3610482 184 18337122154756728068",
                  "4058900 60 17967819323613619858",
                  "437795 70 18410296900190954044",
                  "437795 83 18263375831872423532",
                  "484985 159 12967121688953148921",
                  "497634 4 17131836507872150643",
                  "50677037 204 18259990379414484852",
                  "508706 21 18187366545150638744",
                  "5104073 3 8285916810523943396",
                  "531348 171 18131354063850805806",
                  "5364581 5 11603125884510073710",
                  "5937810 71 17096957813692040516",
                  "6608658 132 18334849502660711973",
                  "7237137 82 18272368659242860608"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62688, 10, -2 },
                  { 1748, 10, -2 },
                  { 355, 10, -2 },
                  { 23, 10, -1 },
                  { 2897, 10, -2 },
                  { 303, 10, -2 },
                  { -6, 10, -2 },
                  { -57, 10, -2 },
                  { -1099, 10, -2 },
                  { -397, 10, -2 },
                  { -11, 10, -2 },
                  { -204, 10, -2 },
                  { -114, 10, -2 },
                  { -61, 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 { 1364898, 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 { 3407, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              70,
              74,
              73,
              79,
              98,
              82,
              52,
              13,
              39,
              88,
              17,
              31,
              69,
              86,
              53,
              16,
              85,
              80,
              96,
              64,
              58,
              11,
              90,
              14,
              81,
              65,
              61,
              24,
              91,
              84,
              94,
              8,
              75,
              92,
              19,
              51,
              68,
              101,
              97,
              27,
              60,
              95,
              45,
              15,
              42,
              99,
              38,
              48,
              33,
              28,
              47,
              35,
              30,
              57,
              41,
              32,
              50,
              2,
              43,
              21,
              71,
              62,
              76,
              87,
              54,
              3,
              44,
              6,
              63,
              36,
              72,
              37,
              66,
              78,
              40,
              56,
              34,
              49,
              10,
              55,
              9,
              26,
              46,
              93,
              4,
              100,
              29,
              83,
              59,
              25,
              20,
              18,
              67,
              77,
              12,
              5,
              22,
              89,
              7
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.57",
          "10 0.3",
          "11 0.33",
          "12 0.3",
          "13 0.57",
          "14 0.14",
          "15 0.12",
          "16 -0.14",
          "17 0.71",
          "18 -0.24",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.4",
          "25 -0.3",
          "26 -0.15",
          "27 -0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.81",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "4 -0.66",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.05",
          "60 0.15",
          "7 0.27",
          "8 0.27",
          "9 0.3"
        }
      },
      {
        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 { 88, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 6 cation",
          "5 5 12 14 15 16 rings",
          "5 6 18 21 25 26 rings",
          "6 15 16 19 20 22 23 rings",
          "6 27 28 29 30 31 32 rings",
          "6 3 4 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}