PC-Compounds ::= {
  {
    id {
      id cid 54717827
    },
    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
      },
      element {
        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,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        10,
        39,
        12,
        16,
        8,
        12,
        17,
        9,
        18,
        19,
        16,
        20,
        21,
        8,
        9,
        10,
        13,
        14,
        11,
        12,
        16,
        15,
        27,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        22,
        23,
        40,
        41,
        42,
        24,
        43,
        25,
        44,
        26,
        45,
        26,
        46,
        47
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 5905, 10, -4 },
              { -3521, 10, -4 },
              { -17385, 10, -4 },
              { 18502, 10, -4 },
              { 29726, 10, -4 },
              { -22042, 10, -4 },
              { 2367, 10, -3 },
              { 28034, 10, -4 },
              { 33088, 10, -4 },
              { 9392, 10, -4 },
              { 48, 10, -3 },
              { 4933, 10, -4 },
              { 41709, 10, -4 },
              { 46596, 10, -4 },
              { 50905, 10, -4 },
              { -13823, 10, -4 },
              { 23102, 10, -4 },
              { 26132, 10, -4 },
              { 29798, 10, -4 },
              { -36185, 10, -4 },
              { -1664, 10, -3 },
              { -42834, 10, -4 },
              { -43111, 10, -4 },
              { -5641, 10, -3 },
              { -56686, 10, -4 },
              { -63335, 10, -4 },
              { 45565, 10, -4 },
              { 53854, 10, -4 },
              { 61415, 10, -4 },
              { 30318, 10, -4 },
              { 27624, 10, -4 },
              { 14831, 10, -4 },
              { 20188, 10, -4 },
              { 20237, 10, -4 },
              { 35165, 10, -4 },
              { 23931, 10, -4 },
              { 40055, 10, -4 },
              { 25621, 10, -4 },
              { -3687, 10, -4 },
              { -8149, 10, -4 },
              { -24306, 10, -4 },
              { -13413, 10, -4 },
              { -3819, 10, -3 },
              { -3817, 10, -3 },
              { -61637, 10, -4 },
              { -62076, 10, -4 },
              { -73913, 10, -4 }
            },
            y {
              { -17137, 10, -4 },
              { 29376, 10, -4 },
              { 3675, 10, -4 },
              { 22712, 10, -4 },
              { -25258, 10, -4 },
              { 1313, 10, -4 },
              { -1136, 10, -4 },
              { 12081, 10, -4 },
              { -11596, 10, -4 },
              { -3857, 10, -4 },
              { 6214, 10, -4 },
              { 20414, 10, -4 },
              { 14519, 10, -4 },
              { -9021, 10, -4 },
              { 4042, 10, -4 },
              { 3638, 10, -4 },
              { 36458, 10, -4 },
              { -33357, 10, -4 },
              { -31149, 10, -4 },
              { -1353, 10, -4 },
              { 1519, 10, -4 },
              { 419, 10, -3 },
              { -9452, 10, -4 },
              { 1635, 10, -4 },
              { -12007, 10, -4 },
              { -6464, 10, -4 },
              { 2457, 10, -3 },
              { -17106, 10, -4 },
              { 6122, 10, -4 },
              { 39014, 10, -4 },
              { 37443, 10, -4 },
              { 43586, 10, -4 },
              { -42082, 10, -4 },
              { -2767, 10, -3 },
              { -36966, 10, -4 },
              { -40388, 10, -4 },
              { -33575, 10, -4 },
              { -24318, 10, -4 },
              { -17814, 10, -4 },
              { 831, 10, -3 },
              { 4936, 10, -4 },
              { -8609, 10, -4 },
              { 11166, 10, -4 },
              { -14041, 10, -4 },
              { 6088, 10, -4 },
              { -18336, 10, -4 },
              { -8427, 10, -4 }
            },
            z {
              { -4315, 10, -4 },
              { -2022, 10, -4 },
              { -17905, 10, -4 },
              { 803, 10, -4 },
              { -167, 10, -3 },
              { 5058, 10, -4 },
              { -477, 10, -4 },
              { 1331, 10, -4 },
              { 55, 10, -4 },
              { -2888, 10, -4 },
              { -3411, 10, -4 },
              { -1483, 10, -4 },
              { 3623, 10, -4 },
              { 2337, 10, -4 },
              { 412, 10, -3 },
              { -6111, 10, -4 },
              { 2719, 10, -4 },
              { 9754, 10, -4 },
              { -14873, 10, -4 },
              { 3038, 10, -4 },
              { 18754, 10, -4 },
              { -7899, 10, -4 },
              { 12038, 10, -4 },
              { -9838, 10, -4 },
              { 10101, 10, -4 },
              { -837, 10, -4 },
              { 5077, 10, -4 },
              { 2741, 10, -4 },
              { 5899, 10, -4 },
              { -5103, 10, -4 },
              { 12638, 10, -4 },
              { 2096, 10, -4 },
              { 6845, 10, -4 },
              { 17034, 10, -4 },
              { 14785, 10, -4 },
              { -15244, 10, -4 },
              { -17848, 10, -4 },
              { -22352, 10, -4 },
              { -5681, 10, -4 },
              { 19726, 10, -4 },
              { 25779, 10, -4 },
              { 2135, 10, -3 },
              { -14778, 10, -4 },
              { 20555, 10, -4 },
              { -18254, 10, -4 },
              { 17091, 10, -4 },
              { -2327, 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 "0342ED8300000001"
              },
              {
                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 { 1265763, 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 { 35544, 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 {
                  "10366900 7 18260562099552947842",
                  "10411042 1 18195808454095819022",
                  "10673678 19 17823150093177456476",
                  "1100329 8 18269271438446458162",
                  "114674 6 18261114062706336818",
                  "11595378 159 16343710885203215923",
                  "11796584 16 17095240328303664243",
                  "11963148 33 18261668259712139762",
                  "12011746 2 18408328800077966668",
                  "12107183 9 17767415586756135281",
                  "12236239 1 17561082535973123349",
                  "12553582 1 18341883074860219590",
                  "12596602 18 17275102877081870379",
                  "13140716 1 18195519523039597112",
                  "13402501 40 18186519925233450394",
                  "13533116 47 18202566168186266979",
                  "13540713 4 18054216641073784940",
                  "13544653 18 18334020454103434759",
                  "13583140 156 18339361976360058527",
                  "14386348 63 17967816041862225571",
                  "14790565 3 17398116431408822724",
                  "14863182 85 18411708681874334350",
                  "15664445 248 16805327699403724580",
                  "15848702 151 18411421687589996977",
                  "15927050 60 17764309844665879196",
                  "17349148 13 17561367283872961301",
                  "17492 89 18122902023948445670",
                  "17844677 252 18412267229475746709",
                  "1813 80 18059306352632333348",
                  "18785283 64 18189617326993868748",
                  "1979834 28 18272647957135447306",
                  "200 152 18273212002458503209",
                  "20028762 73 18200874092595308047",
                  "20511986 3 17774990315607037961",
                  "20645477 70 18409165515051263391",
                  "21033650 10 16226895402318417573",
                  "21197605 99 18050294957485694587",
                  "21267235 1 18412546479859507414",
                  "21279426 13 18189609437692593829",
                  "21285901 2 17895189978494964724",
                  "21623969 137 18408884048770242246",
                  "22224240 67 18271517706753671240",
                  "23557571 272 17312813858261545565",
                  "23559900 14 17967252035499927797",
                  "239999 70 18259704510421595914",
                  "25222932 49 18260826037841592171",
                  "3178227 256 18338238271139624648",
                  "33824 294 18409728461163658002",
                  "3421961 26 18410292505895643056",
                  "345986 75 17917707951020269193",
                  "3633792 109 18411411801345590327",
                  "3886686 26 10799575153460320772",
                  "4073 2 18186524336871556803",
                  "465052 167 18187080672306199970",
                  "5104073 3 18269551637469748945",
                  "5283173 99 17968370131435571029",
                  "5309563 4 18339925892343926950",
                  "59755656 215 18334296457413597278",
                  "70251023 43 18125729985156313014"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50252, 10, -2 },
                  { 123, 10, -1 },
                  { 326, 10, -2 },
                  { 119, 10, -2 },
                  { 1542, 10, -2 },
                  { 5, 10, -2 },
                  { -3, 10, -2 },
                  { -364, 10, -2 },
                  { -87, 10, -2 },
                  { -489, 10, -2 },
                  { 7, 10, -2 },
                  { 82, 10, -2 },
                  { -41, 10, -2 },
                  { 106, 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 { 1089752, 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 { 275, 10, 0 }
              }
            }
          }
        },
        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 {
              1,
              10,
              8,
              7,
              4,
              3,
              5,
              6,
              9,
              2
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.53",
          "10 0.05",
          "11 0.03",
          "12 0.62",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.62",
          "17 0.3",
          "18 0.37",
          "19 0.37",
          "2 -0.57",
          "20 0.12",
          "21 0.3",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "39 0.45",
          "4 -0.48",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.84",
          "6 -0.48",
          "7 0.03",
          "8 0.12",
          "9 0.1"
        }
      },
      {
        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 { 4, 10, 0 }
      },
      {
        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 {
          "7",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "6 20 22 23 24 25 26 rings",
          "6 4 7 8 10 11 12 rings",
          "6 7 8 9 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}