PC-Compounds ::= {
  {
    id {
      id cid 3527960
    },
    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,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        br,
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        2,
        2,
        2,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41
      },
      aid2 {
        42,
        5,
        6,
        9,
        37,
        19,
        25,
        10,
        11,
        14,
        12,
        13,
        15,
        18,
        56,
        12,
        43,
        44,
        13,
        45,
        46,
        47,
        48,
        49,
        50,
        16,
        17,
        51,
        18,
        19,
        21,
        23,
        22,
        24,
        25,
        20,
        26,
        31,
        27,
        52,
        28,
        53,
        29,
        54,
        30,
        55,
        26,
        32,
        33,
        57,
        34,
        58,
        33,
        59,
        34,
        60,
        35,
        61,
        36,
        62,
        63,
        64,
        36,
        65,
        66,
        38,
        39,
        40,
        67,
        41,
        68,
        42,
        69,
        42,
        70
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { -41201, 10, -4 },
              { 20858, 10, -4 },
              { 30452, 10, -4 },
              { 48218, 10, -4 },
              { 23747, 10, -4 },
              { 2842, 10, -3 },
              { -16711, 10, -4 },
              { 1174, 10, -3 },
              { 20816, 10, -4 },
              { -9974, 10, -4 },
              { -8544, 10, -4 },
              { 3749, 10, -4 },
              { 5209, 10, -4 },
              { -29964, 10, -4 },
              { 24894, 10, -4 },
              { -38146, 10, -4 },
              { -37562, 10, -4 },
              { 29921, 10, -4 },
              { 34467, 10, -4 },
              { 48948, 10, -4 },
              { -373, 10, -2 },
              { -46649, 10, -4 },
              { -46175, 10, -4 },
              { -35138, 10, -4 },
              { 44277, 10, -4 },
              { 53689, 10, -4 },
              { -44805, 10, -4 },
              { -53612, 10, -4 },
              { -53679, 10, -4 },
              { -42101, 10, -4 },
              { 5801, 10, -3 },
              { 67438, 10, -4 },
              { -52995, 10, -4 },
              { -51338, 10, -4 },
              { 71711, 10, -4 },
              { 76416, 10, -4 },
              { 3776, 10, -4 },
              { -498, 10, -3 },
              { -503, 10, -4 },
              { -18452, 10, -4 },
              { -13975, 10, -4 },
              { -2295, 10, -3 },
              { -1535, 10, -3 },
              { -8919, 10, -4 },
              { -722, 10, -3 },
              { -12928, 10, -4 },
              { 8733, 10, -4 },
              { 2583, 10, -4 },
              { 4151, 10, -4 },
              { 11224, 10, -4 },
              { -28563, 10, -4 },
              { -31065, 10, -4 },
              { -48492, 10, -4 },
              { -46832, 10, -4 },
              { -28237, 10, -4 },
              { 11543, 10, -4 },
              { -4429, 10, -3 },
              { -60809, 10, -4 },
              { -60016, 10, -4 },
              { -40382, 10, -4 },
              { 54611, 10, -4 },
              { 71337, 10, -4 },
              { -58832, 10, -4 },
              { -56772, 10, -4 },
              { 78715, 10, -4 },
              { 87084, 10, -4 },
              { -159, 10, -3 },
              { 6315, 10, -4 },
              { -253, 10, -2 },
              { -17322, 10, -4 }
            },
            y {
              { 42846, 10, -4 },
              { 26217, 10, -4 },
              { -3131, 10, -3 },
              { 19118, 10, -4 },
              { 19576, 10, -4 },
              { 37941, 10, -4 },
              { -12601, 10, -4 },
              { -11839, 10, -4 },
              { 1492, 10, -3 },
              { -4384, 10, -4 },
              { -13349, 10, -4 },
              { -10179, 10, -4 },
              { -19345, 10, -4 },
              { -7206, 10, -4 },
              { -8258, 10, -4 },
              { -4598, 10, -4 },
              { -1575, 10, -3 },
              { 4156, 10, -4 },
              { -19714, 10, -4 },
              { -16857, 10, -4 },
              { 7767, 10, -4 },
              { -9665, 10, -4 },
              { -14674, 10, -4 },
              { -29331, 10, -4 },
              { 7525, 10, -4 },
              { -374, 10, -3 },
              { 1016, 10, -3 },
              { -17497, 10, -4 },
              { -12283, 10, -4 },
              { -37163, 10, -4 },
              { -27485, 10, -4 },
              { -1217, 10, -4 },
              { 135, 10, -4 },
              { -31246, 10, -4 },
              { -2495, 10, -3 },
              { -11839, 10, -4 },
              { 30793, 10, -4 },
              { 23717, 10, -4 },
              { 41361, 10, -4 },
              { 27326, 10, -4 },
              { 44969, 10, -4 },
              { 37952, 10, -4 },
              { -4438, 10, -4 },
              { 5996, 10, -4 },
              { -3411, 10, -4 },
              { -1954, 10, -3 },
              { -3688, 10, -4 },
              { -19969, 10, -4 },
              { -29853, 10, -4 },
              { -19115, 10, -4 },
              { 254, 10, -3 },
              { 15708, 10, -4 },
              { 103, 10, -3 },
              { -24538, 10, -4 },
              { -34314, 10, -4 },
              { 12304, 10, -4 },
              { 19838, 10, -4 },
              { -1289, 10, -3 },
              { -20103, 10, -4 },
              { -4788, 10, -3 },
              { -37805, 10, -4 },
              { 8924, 10, -4 },
              { 1995, 10, -4 },
              { -37347, 10, -4 },
              { -33211, 10, -4 },
              { -9887, 10, -4 },
              { 15626, 10, -4 },
              { 4689, 10, -3 },
              { 21803, 10, -4 },
              { 5326, 10, -3 }
            },
            z {
              { 8259, 10, -4 },
              { 7276, 10, -4 },
              { -2616, 10, -4 },
              { -3712, 10, -4 },
              { 19846, 10, -4 },
              { 3297, 10, -4 },
              { -3042, 10, -4 },
              { -4556, 10, -4 },
              { -528, 10, -3 },
              { -13201, 10, -4 },
              { 9157, 10, -4 },
              { -1669, 10, -3 },
              { 6161, 10, -4 },
              { -33, 10, -4 },
              { -3961, 10, -4 },
              { -12593, 10, -4 },
              { 10007, 10, -4 },
              { -4216, 10, -4 },
              { -2868, 10, -4 },
              { -2066, 10, -4 },
              { -18663, 10, -4 },
              { 18424, 10, -4 },
              { -17539, 10, -4 },
              { 10399, 10, -4 },
              { -3445, 10, -4 },
              { -2339, 10, -4 },
              { -30175, 10, -4 },
              { 27631, 10, -4 },
              { -29052, 10, -4 },
              { 19604, 10, -4 },
              { -1012, 10, -4 },
              { -1565, 10, -4 },
              { -35369, 10, -4 },
              { 2822, 10, -3 },
              { -24, 10, -3 },
              { -515, 10, -4 },
              { 7539, 10, -4 },
              { 15582, 10, -4 },
              { -305, 10, -4 },
              { 15791, 10, -4 },
              { -94, 10, -4 },
              { 7954, 10, -4 },
              { -22726, 10, -4 },
              { -9851, 10, -4 },
              { 13468, 10, -4 },
              { 17025, 10, -4 },
              { -23993, 10, -4 },
              { -21519, 10, -4 },
              { 3184, 10, -4 },
              { 15335, 10, -4 },
              { 4869, 10, -4 },
              { -14682, 10, -4 },
              { 1803, 10, -3 },
              { -1311, 10, -3 },
              { 3659, 10, -4 },
              { -8779, 10, -4 },
              { -35078, 10, -4 },
              { 34335, 10, -4 },
              { -33133, 10, -4 },
              { 20021, 10, -4 },
              { -774, 10, -4 },
              { -1761, 10, -4 },
              { -44336, 10, -4 },
              { 35375, 10, -4 },
              { 578, 10, -4 },
              { 88, 10, -4 },
              { 21954, 10, -4 },
              { -6691, 10, -4 },
              { 22175, 10, -4 },
              { -6275, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0035D51800000001"
              },
              {
                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 { 1318882, 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 { 71094, 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 {
                  "10169797 241 18130237038337952444",
                  "10290309 65 17904481054083321444",
                  "11135926 11 17981608474809755576",
                  "11445158 3 17982748651519920407",
                  "11513181 2 17843965832518498806",
                  "11545043 162 17749106724730039974",
                  "1200032 147 16228563319125779685",
                  "12342043 65 17824554203943756779",
                  "12422481 6 17488482839478605489",
                  "12440605 4 17982734065035302442",
                  "12758862 11 17821718416888413614",
                  "13583140 156 18264765631153767543",
                  "13782708 43 17894633703406706554",
                  "14004919 189 17917149519768393351",
                  "14068700 675 17774707706553622548",
                  "14400156 147 15906817998602668183",
                  "14415360 78 16974767114575385321",
                  "15264996 74 17273962572461839693",
                  "15419008 47 17968377957145247111",
                  "15781502 461 18408891762679297094",
                  "15968369 153 18059863848130977433",
                  "16114785 44 18058455292827249643",
                  "19315092 285 16772935060373326089",
                  "19319366 153 17614841813211057325",
                  "20721686 56 18341602759403482784",
                  "23559900 14 17967523601507117166",
                  "4015057 19 18339628045373819119",
                  "5171179 24 17774419655876649768",
                  "6086070 43 18264751298599954479",
                  "613672 6 18265879406008964704"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 83571, 10, -2 },
                  { 1598, 10, -2 },
                  { 572, 10, -2 },
                  { 259, 10, -2 },
                  { 2105, 10, -2 },
                  { 563, 10, -2 },
                  { -11, 10, -1 },
                  { -1193, 10, -2 },
                  { -215, 10, -2 },
                  { -37, 10, -1 },
                  { 33, 10, -1 },
                  { -734, 10, -2 },
                  { -119, 10, -2 },
                  { 224, 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 { 1824678, 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 { 461, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              87,
              43,
              45,
              33,
              77,
              66,
              68,
              88,
              48,
              37,
              52,
              49,
              17,
              58,
              51,
              16,
              74,
              70,
              50,
              55,
              22,
              42,
              32,
              84,
              61,
              26,
              69,
              53,
              19,
              38,
              31,
              34,
              59,
              29,
              46,
              30,
              72,
              65,
              75,
              35,
              73,
              56,
              44,
              86,
              60,
              39,
              82,
              20,
              62,
              25,
              76,
              47,
              28,
              23,
              80,
              18,
              71,
              40,
              41,
              15,
              54,
              27,
              6,
              81,
              8,
              78,
              3,
              57,
              63,
              64,
              13,
              14,
              67,
              11,
              10,
              9,
              36,
              79,
              83,
              7,
              21,
              85,
              12,
              5,
              2,
              24,
              4
            }
          }
        }
      }
    },
    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 {
          "61",
          "1 -0.11",
          "10 0.27",
          "11 0.27",
          "12 0.37",
          "13 0.37",
          "14 0.56",
          "15 0.11",
          "16 -0.14",
          "17 -0.14",
          "18 0.21",
          "19 0.47",
          "2 1.45",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.47",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.01",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 0.11",
          "5 -0.65",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.42",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.65",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.81",
          "70 0.15",
          "8 -0.84",
          "9 -0.75"
        }
      },
      {
        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 { 82, 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 {
          "14",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 cation",
          "1 9 donor",
          "6 15 18 19 20 25 26 rings",
          "6 16 21 23 27 29 33 rings",
          "6 17 22 24 28 30 34 rings",
          "6 20 26 31 32 35 36 rings",
          "6 37 38 39 40 41 42 rings",
          "6 7 8 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      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 3
    }
  }
}