PC-Compounds ::= {
  {
    id {
      id cid 69852472
    },
    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
      },
      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,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        15,
        21,
        23,
        10,
        11,
        12,
        12,
        16,
        15,
        18,
        44,
        26,
        29,
        8,
        9,
        31,
        32,
        10,
        33,
        34,
        11,
        35,
        36,
        37,
        38,
        39,
        40,
        13,
        14,
        15,
        17,
        41,
        17,
        42,
        43,
        19,
        20,
        24,
        45,
        25,
        46,
        24,
        25,
        23,
        26,
        47,
        48,
        49,
        50,
        51,
        52,
        27,
        28,
        53,
        30,
        54,
        30,
        55,
        56
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -25471, 10, -4 },
              { 36703, 10, -4 },
              { -35522, 10, -4 },
              { -57883, 10, -4 },
              { -1804, 10, -3 },
              { 59567, 10, -4 },
              { -16448, 10, -4 },
              { -19357, 10, -4 },
              { -18634, 10, -4 },
              { -33417, 10, -4 },
              { -32677, 10, -4 },
              { -45262, 10, -4 },
              { -41404, 10, -4 },
              { -51125, 10, -4 },
              { -27709, 10, -4 },
              { -67059, 10, -4 },
              { -64221, 10, -4 },
              { -4111, 10, -4 },
              { 1524, 10, -4 },
              { 397, 10, -3 },
              { 2332, 10, -3 },
              { 57473, 10, -4 },
              { 4293, 10, -3 },
              { 15238, 10, -4 },
              { 17685, 10, -4 },
              { 58765, 10, -4 },
              { 59065, 10, -4 },
              { 60264, 10, -4 },
              { 60723, 10, -4 },
              { 61116, 10, -4 },
              { -22998, 10, -4 },
              { -6122, 10, -4 },
              { -11994, 10, -4 },
              { -18225, 10, -4 },
              { -17014, 10, -4 },
              { -11199, 10, -4 },
              { -40924, 10, -4 },
              { -34675, 10, -4 },
              { -33374, 10, -4 },
              { -4014, 10, -3 },
              { -48634, 10, -4 },
              { -77119, 10, -4 },
              { -71962, 10, -4 },
              { -21298, 10, -4 },
              { -408, 10, -3 },
              { -293, 10, -4 },
              { 6269, 10, -3 },
              { 62563, 10, -4 },
              { 42569, 10, -4 },
              { 37923, 10, -4 },
              { 19184, 10, -4 },
              { 23936, 10, -4 },
              { 58375, 10, -4 },
              { 60528, 10, -4 },
              { 61346, 10, -4 },
              { 62052, 10, -4 }
            },
            y {
              { -19335, 10, -4 },
              { -19265, 10, -4 },
              { 14142, 10, -4 },
              { 8063, 10, -4 },
              { -9156, 10, -4 },
              { 999, 10, -4 },
              { 35527, 10, -4 },
              { 25613, 10, -4 },
              { 28926, 10, -4 },
              { 1978, 10, -3 },
              { 23026, 10, -4 },
              { 4173, 10, -4 },
              { -903, 10, -3 },
              { -18875, 10, -4 },
              { -12913, 10, -4 },
              { -1786, 10, -4 },
              { -15267, 10, -4 },
              { -11726, 10, -4 },
              { -18865, 10, -4 },
              { -7119, 10, -4 },
              { -16794, 10, -4 },
              { -15878, 10, -4 },
              { -20359, 10, -4 },
              { -214, 10, -2 },
              { -9654, 10, -4 },
              { -1427, 10, -4 },
              { 8442, 10, -4 },
              { 21652, 10, -4 },
              { 13957, 10, -4 },
              { 24547, 10, -4 },
              { 44268, 10, -4 },
              { 39104, 10, -4 },
              { 17484, 10, -4 },
              { 30539, 10, -4 },
              { 36234, 10, -4 },
              { 20985, 10, -4 },
              { 27552, 10, -4 },
              { 12076, 10, -4 },
              { 17502, 10, -4 },
              { 31059, 10, -4 },
              { -29388, 10, -4 },
              { 1551, 10, -4 },
              { -22771, 10, -4 },
              { -3978, 10, -4 },
              { -22805, 10, -4 },
              { -1537, 10, -4 },
              { -2203, 10, -3 },
              { -17499, 10, -4 },
              { -30831, 10, -4 },
              { -14103, 10, -4 },
              { -2724, 10, -3 },
              { -6032, 10, -4 },
              { 6081, 10, -4 },
              { 29676, 10, -4 },
              { 15682, 10, -4 },
              { 3477, 10, -3 }
            },
            z {
              { -1473, 10, -3 },
              { 4342, 10, -4 },
              { -949, 10, -4 },
              { 3289, 10, -4 },
              { 5064, 10, -4 },
              { 994, 10, -3 },
              { -4374, 10, -4 },
              { -15578, 10, -4 },
              { 9183, 10, -4 },
              { -14359, 10, -4 },
              { 10378, 10, -4 },
              { 399, 10, -4 },
              { -1274, 10, -4 },
              { 106, 10, -4 },
              { -4354, 10, -4 },
              { 4555, 10, -4 },
              { 3076, 10, -4 },
              { 4884, 10, -4 },
              { -5692, 10, -4 },
              { 15278, 10, -4 },
              { 4522, 10, -4 },
              { -7502, 10, -4 },
              { -845, 10, -3 },
              { -5874, 10, -4 },
              { 15097, 10, -4 },
              { -3336, 10, -4 },
              { -13057, 10, -4 },
              { -8885, 10, -4 },
              { 13615, 10, -4 },
              { 4688, 10, -4 },
              { -5352, 10, -4 },
              { -5154, 10, -4 },
              { -15211, 10, -4 },
              { -25299, 10, -4 },
              { 17184, 10, -4 },
              { 10556, 10, -4 },
              { -16256, 10, -4 },
              { -22067, 10, -4 },
              { 19828, 10, -4 },
              { 10701, 10, -4 },
              { -1078, 10, -4 },
              { 6876, 10, -4 },
              { 4204, 10, -4 },
              { 13199, 10, -4 },
              { -14051, 10, -4 },
              { 23574, 10, -4 },
              { -62, 10, -4 },
              { -17076, 10, -4 },
              { -11666, 10, -4 },
              { -1596, 10, -3 },
              { -14137, 10, -4 },
              { 23214, 10, -4 },
              { -23621, 10, -4 },
              { -16197, 10, -4 },
              { 24309, 10, -4 },
              { 8169, 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 "0429DD3800000001"
              },
              {
                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 { 1040532, 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 { 50748, 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 {
                  "10838868 160 18056469776644106808",
                  "11101153 10 18409451388306905621",
                  "11796584 16 10951756478863678270",
                  "11991303 11 17203325645571890182",
                  "12596602 18 17530959159740164483",
                  "12664476 115 18409730639059879718",
                  "14394314 77 18409457968598463813",
                  "14415361 192 16733249218819173301",
                  "14739800 52 18113887244270918154",
                  "15001296 14 18042405918733004396",
                  "15183329 4 17489314100655878194",
                  "15276724 80 18412829053561868903",
                  "15419008 145 18261943052473092016",
                  "15575132 122 18334573508389260101",
                  "15685185 35 17607256643236882756",
                  "15961568 22 18334858329113969204",
                  "17844677 252 18338522928539707094",
                  "18393751 57 18340496590872446535",
                  "19377110 9 17530676589525869594",
                  "19611394 137 17970922278449649979",
                  "21315764 268 18336263445208188990",
                  "21859007 373 10951510162368499011",
                  "23516275 100 18189897690118174828",
                  "3117164 225 8574422128384596658",
                  "34797466 226 18131078125503599678",
                  "3552219 110 18059308616902973131",
                  "3918712 181 18335137635570448172",
                  "44317340 157 18272368655501872078",
                  "46194498 28 18201726102869610350",
                  "469060 322 16950286161426892989",
                  "497634 4 18059863813865632529",
                  "5081480 168 16486960813304318952",
                  "550186 72 18335983090939511133",
                  "7237137 82 18272930518269339755"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58572, 10, -2 },
                  { 1854, 10, -2 },
                  { 366, 10, -2 },
                  { 135, 10, -2 },
                  { 1214, 10, -2 },
                  { 247, 10, -2 },
                  { 0, 10, 0 },
                  { 242, 10, -2 },
                  { 5, 10, -2 },
                  { -8, 10, -2 },
                  { -55, 10, -2 },
                  { 73, 10, -2 },
                  { 34, 10, -2 },
                  { 5, 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 { 1258111, 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 { 3196, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              54,
              20,
              38,
              35,
              53,
              55,
              50,
              57,
              5,
              28,
              36,
              46,
              9,
              24,
              27,
              44,
              25,
              21,
              37,
              26,
              47,
              58,
              43,
              19,
              14,
              49,
              11,
              31,
              60,
              48,
              33,
              12,
              8,
              51,
              56,
              7,
              52,
              59,
              22,
              16,
              2,
              15,
              45,
              42,
              13,
              41,
              34,
              32,
              18,
              23,
              17,
              4,
              39,
              29,
              6,
              40,
              30,
              10,
              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 {
          "39",
          "1 -0.57",
          "10 0.37",
          "11 0.37",
          "12 0.41",
          "13 0.09",
          "14 -0.15",
          "15 0.54",
          "16 0.16",
          "17 -0.15",
          "18 0.12",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 0.14",
          "23 0.28",
          "24 -0.15",
          "25 -0.15",
          "26 0.17",
          "27 -0.15",
          "28 -0.15",
          "29 0.16",
          "3 -0.84",
          "30 -0.15",
          "4 -0.62",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "5 -0.55",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.62"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "6 18 19 20 21 24 25 rings",
          "6 3 7 8 9 10 11 rings",
          "6 4 12 13 14 16 17 rings",
          "6 6 26 27 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 4
    }
  }
}