PC-Compounds ::= {
  {
    id {
      id cid 53301956
    },
    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
      },
      element {
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        32,
        19,
        33,
        20,
        34,
        8,
        10,
        13,
        7,
        12,
        18,
        28,
        29,
        16,
        9,
        15,
        12,
        17,
        14,
        35,
        36,
        12,
        13,
        16,
        37,
        18,
        21,
        19,
        38,
        22,
        20,
        39,
        23,
        20,
        24,
        40,
        26,
        27,
        25,
        41,
        25,
        42,
        43,
        30,
        44,
        31,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        32,
        52,
        32,
        53,
        54,
        55,
        56,
        57,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { 73002, 10, -4 },
              { -55097, 10, -4 },
              { -5218, 10, -3 },
              { -6664, 10, -4 },
              { -471, 10, -4 },
              { 12655, 10, -4 },
              { 14068, 10, -4 },
              { -1843, 10, -3 },
              { -17324, 10, -4 },
              { -8106, 10, -4 },
              { 773, 10, -3 },
              { -3925, 10, -4 },
              { 5816, 10, -4 },
              { -5522, 10, -4 },
              { -31419, 10, -4 },
              { 18717, 10, -4 },
              { -28527, 10, -4 },
              { 4566, 10, -4 },
              { -42675, 10, -4 },
              { -41231, 10, -4 },
              { -13416, 10, -4 },
              { 32919, 10, -4 },
              { 6759, 10, -4 },
              { -11223, 10, -4 },
              { -1137, 10, -4 },
              { 42325, 10, -4 },
              { 37052, 10, -4 },
              { 8736, 10, -4 },
              { 2492, 10, -3 },
              { 55866, 10, -4 },
              { 50593, 10, -4 },
              { 6, 10, 0 },
              { -61086, 10, -4 },
              { -57291, 10, -4 },
              { -948, 10, -4 },
              { -17584, 10, -4 },
              { 14019, 10, -4 },
              { -33389, 10, -4 },
              { -27455, 10, -4 },
              { -21408, 10, -4 },
              { 14591, 10, -4 },
              { -17383, 10, -4 },
              { 567, 10, -4 },
              { 393, 10, -2 },
              { 30134, 10, -4 },
              { 8971, 10, -4 },
              { -1388, 10, -4 },
              { 15481, 10, -4 },
              { 2393, 10, -3 },
              { 27639, 10, -4 },
              { 3322, 10, -3 },
              { 63193, 10, -4 },
              { 53829, 10, -4 },
              { -70927, 10, -4 },
              { -62378, 10, -4 },
              { -55002, 10, -4 },
              { -66036, 10, -4 },
              { -60368, 10, -4 },
              { -49787, 10, -4 }
            },
            y {
              { -9673, 10, -4 },
              { -69, 10, -3 },
              { -26963, 10, -4 },
              { 4512, 10, -4 },
              { -34215, 10, -4 },
              { 38463, 10, -4 },
              { -34684, 10, -4 },
              { -3122, 10, -4 },
              { -16596, 10, -4 },
              { 18308, 10, -4 },
              { -13717, 10, -4 },
              { -22138, 10, -4 },
              { -1234, 10, -4 },
              { 27897, 10, -4 },
              { 1936, 10, -4 },
              { -2283, 10, -3 },
              { -24582, 10, -4 },
              { 37492, 10, -4 },
              { -6019, 10, -4 },
              { -19218, 10, -4 },
              { 27078, 10, -4 },
              { -19391, 10, -4 },
              { 46269, 10, -4 },
              { 35857, 10, -4 },
              { 45452, 10, -4 },
              { -29183, 10, -4 },
              { -6315, 10, -4 },
              { 47049, 10, -4 },
              { 30824, 10, -4 },
              { -25899, 10, -4 },
              { -303, 10, -3 },
              { -12823, 10, -4 },
              { 5692, 10, -4 },
              { -34505, 10, -4 },
              { 19674, 10, -4 },
              { 2079, 10, -3 },
              { 5375, 10, -4 },
              { 12134, 10, -4 },
              { -3488, 10, -3 },
              { 19822, 10, -4 },
              { 53788, 10, -4 },
              { 35237, 10, -4 },
              { 52289, 10, -4 },
              { -39415, 10, -4 },
              { 1462, 10, -4 },
              { 57554, 10, -4 },
              { 44665, 10, -4 },
              { 45915, 10, -4 },
              { 2297, 10, -3 },
              { 26143, 10, -4 },
              { 37344, 10, -4 },
              { -33516, 10, -4 },
              { 7124, 10, -4 },
              { 9397, 10, -4 },
              { -1411, 10, -4 },
              { 1418, 10, -3 },
              { -40085, 10, -4 },
              { -27866, 10, -4 },
              { -41622, 10, -4 }
            },
            z {
              { 53, 10, -4 },
              { 5358, 10, -4 },
              { -3034, 10, -4 },
              { 6653, 10, -4 },
              { -541, 10, -3 },
              { 12321, 10, -4 },
              { -5737, 10, -4 },
              { 429, 10, -3 },
              { -2, 10, -3 },
              { 11221, 10, -4 },
              { 413, 10, -4 },
              { -1877, 10, -4 },
              { 4605, 10, -4 },
              { -68, 10, -4 },
              { 6007, 10, -4 },
              { -2535, 10, -4 },
              { -2466, 10, -4 },
              { 787, 10, -4 },
              { 3558, 10, -4 },
              { -657, 10, -4 },
              { -11539, 10, -4 },
              { -1864, 10, -4 },
              { -983, 10, -3 },
              { -22155, 10, -4 },
              { -21302, 10, -4 },
              { 133, 10, -3 },
              { -4412, 10, -4 },
              { 23309, 10, -4 },
              { 13327, 10, -4 },
              { 1973, 10, -4 },
              { -3768, 10, -4 },
              { -576, 10, -4 },
              { -5896, 10, -4 },
              { 7942, 10, -4 },
              { 19405, 10, -4 },
              { 16066, 10, -4 },
              { 6974, 10, -4 },
              { 9119, 10, -4 },
              { -5764, 10, -4 },
              { -12521, 10, -4 },
              { -9283, 10, -4 },
              { -31079, 10, -4 },
              { -29566, 10, -4 },
              { 3396, 10, -4 },
              { -7454, 10, -4 },
              { 20226, 10, -4 },
              { 26737, 10, -4 },
              { 31865, 10, -4 },
              { 20886, 10, -4 },
              { 3804, 10, -4 },
              { 16255, 10, -4 },
              { 4471, 10, -4 },
              { -586, 10, -3 },
              { -29, 10, -2 },
              { -14123, 10, -4 },
              { -9181, 10, -4 },
              { 4486, 10, -4 },
              { 16082, 10, -4 },
              { 11526, 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 "032D52C400000005"
              },
              {
                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 { 1721833, 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 { 57162, 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 {
                  "10670039 82 18265917774027863038",
                  "10675989 125 17470725504148451527",
                  "11045515 52 18334579014347208333",
                  "11049842 53 17471574807439401276",
                  "11445158 3 18266460000252839783",
                  "12156800 1 16517619565310549044",
                  "12422481 6 18050535694370224465",
                  "12522641 126 17904764723867389815",
                  "12788726 201 17970343707383271907",
                  "13560911 43 18260547806482152608",
                  "14068700 675 18131627868754319593",
                  "14394314 77 18410864260864785184",
                  "15439362 3 18120373413582106701",
                  "15927050 60 17623571264903424806",
                  "16087824 20 18193277382982517501",
                  "17899979 19 18335148617590418052",
                  "17980427 23 17774734069542517841",
                  "19611394 137 18190474946248735522",
                  "20642791 105 18045773499710302240",
                  "21049683 271 18336835311318576758",
                  "21641784 216 18190480271838149862",
                  "23559900 14 18342449383699703563",
                  "24771750 20 18119824744383836989",
                  "25019877 29 17131838698142689286",
                  "3380486 145 18193012442843517041",
                  "350125 39 18412545380142489082",
                  "4017518 198 17691689309291247548",
                  "4280585 95 18335697235095177347",
                  "4409770 3 17973999553654643133",
                  "469060 322 18337687312423313264",
                  "5171179 24 18270942627354202413",
                  "9962374 69 18268992154705889779"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66077, 10, -2 },
                  { 1181, 10, -2 },
                  { 722, 10, -2 },
                  { 137, 10, -2 },
                  { 375, 10, -2 },
                  { 819, 10, -2 },
                  { -4, 10, -2 },
                  { -1416, 10, -2 },
                  { 34, 10, -2 },
                  { 56, 10, -2 },
                  { -6, 10, -1 },
                  { -13, 10, -2 },
                  { 243, 10, -2 },
                  { 156, 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 { 1459036, 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 { 3598, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              1,
              6,
              10,
              7,
              2,
              12,
              11,
              16,
              26,
              13,
              4,
              20,
              18,
              8,
              25,
              21,
              23,
              22,
              15,
              14,
              24,
              3,
              19,
              9,
              17
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.19",
          "10 0.51",
          "11 0.03",
          "12 0.35",
          "13 -0.05",
          "14 -0.14",
          "15 -0.15",
          "16 0.35",
          "17 -0.15",
          "18 0.1",
          "19 0.08",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.37",
          "29 0.37",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.19",
          "33 0.28",
          "34 0.28",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.45",
          "52 0.15",
          "53 0.15",
          "6 -0.84",
          "7 -0.45",
          "8 0.1",
          "9 0.09"
        }
      },
      {
        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 { 6, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 acceptor",
          "5 5 7 11 12 16 rings",
          "6 14 18 21 23 24 25 rings",
          "6 22 26 27 30 31 32 rings",
          "6 4 8 9 11 12 13 rings",
          "6 8 9 15 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}