PC-Compounds ::= {
  {
    id {
      id cid 72695663
    },
    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 {
        o,
        o,
        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,
        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,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        14,
        21,
        28,
        18,
        22,
        9,
        10,
        13,
        11,
        12,
        39,
        14,
        15,
        16,
        17,
        27,
        44,
        11,
        29,
        30,
        12,
        31,
        32,
        33,
        34,
        35,
        36,
        14,
        37,
        38,
        17,
        18,
        21,
        40,
        41,
        22,
        19,
        20,
        23,
        22,
        24,
        42,
        43,
        25,
        45,
        26,
        46,
        26,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -2629, 10, -3 },
              { -16546, 10, -4 },
              { 387, 10, -3 },
              { 3558, 10, -3 },
              { -3016, 10, -3 },
              { -47928, 10, -4 },
              { -3383, 10, -4 },
              { 13595, 10, -4 },
              { -33467, 10, -4 },
              { -30762, 10, -4 },
              { -47206, 10, -4 },
              { -44519, 10, -4 },
              { -17001, 10, -4 },
              { -16192, 10, -4 },
              { 8044, 10, -4 },
              { -1879, 10, -4 },
              { 15876, 10, -4 },
              { 11156, 10, -4 },
              { 2333, 10, -3 },
              { 3157, 10, -3 },
              { -3677, 10, -4 },
              { 28256, 10, -4 },
              { 26607, 10, -4 },
              { 43127, 10, -4 },
              { 38126, 10, -4 },
              { 46374, 10, -4 },
              { 12189, 10, -4 },
              { -1869, 10, -3 },
              { -33724, 10, -4 },
              { -25845, 10, -4 },
              { -23011, 10, -4 },
              { -2899, 10, -3 },
              { -49167, 10, -4 },
              { -55068, 10, -4 },
              { -52215, 10, -4 },
              { -44506, 10, -4 },
              { -15641, 10, -4 },
              { -9072, 10, -4 },
              { -57363, 10, -4 },
              { 7935, 10, -4 },
              { -9456, 10, -4 },
              { 4136, 10, -4 },
              { -2949, 10, -4 },
              { 7462, 10, -4 },
              { 20329, 10, -4 },
              { 49729, 10, -4 },
              { 40661, 10, -4 },
              { 5534, 10, -3 },
              { 21872, 10, -4 },
              { 5841, 10, -4 },
              { 752, 10, -3 },
              { -28702, 10, -4 },
              { -11383, 10, -4 },
              { -18101, 10, -4 }
            },
            y {
              { 15511, 10, -4 },
              { 32034, 10, -4 },
              { 8673, 10, -4 },
              { -909, 10, -3 },
              { -10379, 10, -4 },
              { -26971, 10, -4 },
              { 14321, 10, -4 },
              { 4807, 10, -4 },
              { -24073, 10, -4 },
              { -9121, 10, -4 },
              { -28188, 10, -4 },
              { -13323, 10, -4 },
              { -6468, 10, -4 },
              { 8729, 10, -4 },
              { 7156, 10, -4 },
              { 28892, 10, -4 },
              { 2782, 10, -4 },
              { 4582, 10, -4 },
              { -3081, 10, -4 },
              { -7695, 10, -4 },
              { 35294, 10, -4 },
              { -4995, 10, -4 },
              { -572, 10, -3 },
              { -14975, 10, -4 },
              { -12969, 10, -4 },
              { -17591, 10, -4 },
              { -5915, 10, -4 },
              { 37774, 10, -4 },
              { -24699, 10, -4 },
              { -31157, 10, -4 },
              { -1526, 10, -3 },
              { 1272, 10, -4 },
              { -38605, 10, -4 },
              { -22107, 10, -4 },
              { -6333, 10, -4 },
              { -12817, 10, -4 },
              { -9879, 10, -4 },
              { -11011, 10, -4 },
              { -29211, 10, -4 },
              { 31464, 10, -4 },
              { 32828, 10, -4 },
              { 32189, 10, -4 },
              { 46181, 10, -4 },
              { 12704, 10, -4 },
              { -2221, 10, -4 },
              { -18692, 10, -4 },
              { -15011, 10, -4 },
              { -23236, 10, -4 },
              { -8754, 10, -4 },
              { -2684, 10, -4 },
              { -14738, 10, -4 },
              { 34976, 10, -4 },
              { 3394, 10, -3 },
              { 48687, 10, -4 }
            },
            z {
              { 12164, 10, -4 },
              { -9868, 10, -4 },
              { -17425, 10, -4 },
              { 21723, 10, -4 },
              { 4309, 10, -4 },
              { -11472, 10, -4 },
              { 8216, 10, -4 },
              { 29205, 10, -4 },
              { 8456, 10, -4 },
              { -10311, 10, -4 },
              { 3107, 10, -4 },
              { -15548, 10, -4 },
              { 9322, 10, -4 },
              { 10055, 10, -4 },
              { 586, 10, -3 },
              { 8863, 10, -4 },
              { 15865, 10, -4 },
              { -845, 10, -3 },
              { -11575, 10, -4 },
              { -134, 10, -3 },
              { -478, 10, -3 },
              { 12769, 10, -4 },
              { -24933, 10, -4 },
              { -4448, 10, -4 },
              { -27991, 10, -4 },
              { -17763, 10, -4 },
              { 38678, 10, -4 },
              { -22689, 10, -4 },
              { 19403, 10, -4 },
              { 4937, 10, -4 },
              { -15099, 10, -4 },
              { -13324, 10, -4 },
              { 5872, 10, -4 },
              { 7759, 10, -4 },
              { -1203, 10, -3 },
              { -26491, 10, -4 },
              { 19669, 10, -4 },
              { 3327, 10, -4 },
              { -14616, 10, -4 },
              { 13025, 10, -4 },
              { 15742, 10, -4 },
              { -11775, 10, -4 },
              { -367, 10, -3 },
              { 31106, 10, -4 },
              { -33085, 10, -4 },
              { 3343, 10, -4 },
              { -38353, 10, -4 },
              { -20152, 10, -4 },
              { 42899, 10, -4 },
              { 46994, 10, -4 },
              { 34171, 10, -4 },
              { -26074, 10, -4 },
              { -29875, 10, -4 },
              { -22159, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04553F6F00000002"
              },
              {
                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 { 970003, 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 { 60921, 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 {
                  "11578080 2 18060421291878316000",
                  "11582403 64 15969258928514799880",
                  "12160290 23 18191029989119203321",
                  "12293681 25 17844224264504704645",
                  "12363563 72 18342178907554274707",
                  "12553582 1 18334586749778695603",
                  "12633257 1 15482407412213706939",
                  "12788726 201 17968656000248078429",
                  "14114206 34 17822306681647978705",
                  "14863182 85 17197973386207559947",
                  "16752209 62 18042403517476663377",
                  "1813 80 18340209695329782783",
                  "20600515 1 18340197613576126387",
                  "22620623 9 18265902366935478524",
                  "23419403 2 17417794137354221329",
                  "23598288 3 17679026993370706249",
                  "26353 1 18261681466635575317",
                  "3380486 145 17130114633787003036",
                  "376196 1 12613030660106219638",
                  "484985 159 16839697157436274134",
                  "7288768 16 13825302823085947666",
                  "8988823 20 15697714934959230091"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53283, 10, -2 },
                  { 85, 10, -1 },
                  { 369, 10, -2 },
                  { 316, 10, -2 },
                  { 243, 10, -2 },
                  { 348, 10, -2 },
                  { -151, 10, -2 },
                  { -98, 10, -1 },
                  { 41, 10, -1 },
                  { 447, 10, -2 },
                  { 177, 10, -2 },
                  { -251, 10, -2 },
                  { -15, 10, -2 },
                  { 103, 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 { 1128592, 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 { 297, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              12,
              34,
              43,
              44,
              30,
              48,
              10,
              69,
              24,
              50,
              6,
              49,
              36,
              31,
              14,
              64,
              60,
              45,
              38,
              27,
              57,
              25,
              13,
              51,
              54,
              26,
              74,
              7,
              18,
              8,
              17,
              9,
              53,
              70,
              40,
              47,
              22,
              11,
              71,
              56,
              73,
              3,
              55,
              15,
              20,
              58,
              68,
              33,
              75,
              28,
              66,
              42,
              41,
              19,
              5,
              23,
              61,
              62,
              72,
              52,
              35,
              39,
              67,
              29,
              59,
              63,
              65,
              4,
              32,
              37,
              16,
              46,
              21,
              1
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.33",
          "14 0.57",
          "15 0.12",
          "16 0.3",
          "17 0.11",
          "18 0.47",
          "19 0.09",
          "2 -0.56",
          "20 0.09",
          "21 0.28",
          "22 0.47",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.37",
          "28 0.28",
          "3 -0.57",
          "39 0.36",
          "4 -0.57",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.81",
          "6 -0.9",
          "7 -0.47",
          "8 -0.87",
          "9 0.27"
        }
      },
      {
        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 { 92, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 cation",
          "1 6 donor",
          "1 8 cation",
          "1 8 donor",
          "6 15 17 18 19 20 22 rings",
          "6 19 20 23 24 25 26 rings",
          "6 5 6 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}