PC-Compounds ::= {
  {
    id {
      id cid 54690421
    },
    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
      },
      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,
        c,
        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,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        15,
        44,
        12,
        20,
        7,
        10,
        12,
        20,
        22,
        43,
        22,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        13,
        32,
        33,
        11,
        16,
        15,
        17,
        14,
        18,
        34,
        35,
        15,
        20,
        19,
        36,
        21,
        37,
        38,
        39,
        40,
        21,
        41,
        42,
        23,
        24,
        25,
        26,
        45,
        46,
        47,
        48,
        27,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -11497, 10, -4 },
              { 5606, 10, -4 },
              { -20285, 10, -4 },
              { 20729, 10, -4 },
              { -25261, 10, -4 },
              { -4492, 10, -3 },
              { 32202, 10, -4 },
              { 37707, 10, -4 },
              { 49744, 10, -4 },
              { 2302, 10, -3 },
              { 12053, 10, -4 },
              { 7907, 10, -4 },
              { 555, 10, -2 },
              { -3677, 10, -4 },
              { -1604, 10, -4 },
              { 36008, 10, -4 },
              { 14341, 10, -4 },
              { 67267, 10, -4 },
              { 38098, 10, -4 },
              { -17346, 10, -4 },
              { 27263, 10, -4 },
              { -3882, 10, -3 },
              { -45006, 10, -4 },
              { -58311, 10, -4 },
              { -37938, 10, -4 },
              { -64928, 10, -4 },
              { -57851, 10, -4 },
              { 39823, 10, -4 },
              { 29122, 10, -4 },
              { 29824, 10, -4 },
              { 40562, 10, -4 },
              { 57505, 10, -4 },
              { 46748, 10, -4 },
              { 47744, 10, -4 },
              { 58766, 10, -4 },
              { 44905, 10, -4 },
              { 6225, 10, -4 },
              { 71233, 10, -4 },
              { 64247, 10, -4 },
              { 7534, 10, -3 },
              { 48194, 10, -4 },
              { 28836, 10, -4 },
              { -20895, 10, -4 },
              { -9849, 10, -4 },
              { -6366, 10, -3 },
              { -34489, 10, -4 },
              { -29411, 10, -4 },
              { -44517, 10, -4 },
              { -75298, 10, -4 },
              { -62555, 10, -4 }
            },
            y {
              { -25325, 10, -4 },
              { 16955, 10, -4 },
              { 4847, 10, -4 },
              { 734, 10, -4 },
              { 1028, 10, -4 },
              { 9533, 10, -4 },
              { 9494, 10, -4 },
              { 15102, 10, -4 },
              { 24192, 10, -4 },
              { -12512, 10, -4 },
              { -20969, 10, -4 },
              { 5586, 10, -4 },
              { 29511, 10, -4 },
              { -3626, 10, -4 },
              { -16098, 10, -4 },
              { -1731, 10, -3 },
              { -34019, 10, -4 },
              { 38822, 10, -4 },
              { -30265, 10, -4 },
              { 1256, 10, -4 },
              { -38625, 10, -4 },
              { 4979, 10, -4 },
              { 3978, 10, -4 },
              { 7904, 10, -4 },
              { -1071, 10, -4 },
              { 12643, 10, -4 },
              { 13256, 10, -4 },
              { 4166, 10, -4 },
              { 17871, 10, -4 },
              { 20838, 10, -4 },
              { 7175, 10, -4 },
              { 18625, 10, -4 },
              { 32587, 10, -4 },
              { 34919, 10, -4 },
              { 21154, 10, -4 },
              { -11341, 10, -4 },
              { -41028, 10, -4 },
              { 425, 10, -2 },
              { 47472, 10, -4 },
              { 33638, 10, -4 },
              { -33807, 10, -4 },
              { -48735, 10, -4 },
              { -2261, 10, -4 },
              { -29078, 10, -4 },
              { 734, 10, -3 },
              { -11353, 10, -4 },
              { 5343, 10, -4 },
              { -117, 10, -3 },
              { 1576, 10, -3 },
              { 16878, 10, -4 }
            },
            z {
              { -432, 10, -4 },
              { -14428, 10, -4 },
              { -21839, 10, -4 },
              { -7661, 10, -4 },
              { 861, 10, -4 },
              { -9233, 10, -4 },
              { -9988, 10, -4 },
              { 307, 10, -3 },
              { 585, 10, -4 },
              { -282, 10, -3 },
              { -537, 10, -4 },
              { -10242, 10, -4 },
              { 13707, 10, -4 },
              { -776, 10, -3 },
              { -3148, 10, -4 },
              { -272, 10, -4 },
              { 4242, 10, -4 },
              { 1126, 10, -3 },
              { 4459, 10, -4 },
              { -10498, 10, -4 },
              { 6719, 10, -4 },
              { 1939, 10, -4 },
              { 14296, 10, -4 },
              { 1525, 10, -3 },
              { 26414, 10, -4 },
              { 3977, 10, -4 },
              { -7919, 10, -4 },
              { -15791, 10, -4 },
              { -16362, 10, -4 },
              { 8119, 10, -4 },
              { 10053, 10, -4 },
              { -4809, 10, -4 },
              { -5807, 10, -4 },
              { 19256, 10, -4 },
              { 20004, 10, -4 },
              { -199, 10, -3 },
              { 6011, 10, -4 },
              { 20775, 10, -4 },
              { 5269, 10, -4 },
              { 5989, 10, -4 },
              { 6324, 10, -4 },
              { 10357, 10, -4 },
              { 9429, 10, -4 },
              { 8381, 10, -4 },
              { 24691, 10, -4 },
              { 24886, 10, -4 },
              { 28878, 10, -4 },
              { 35176, 10, -4 },
              { 4484, 10, -4 },
              { -17001, 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 "0342827500000002"
              },
              {
                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 { 77247, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 457, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10006869 2 18130223744570678585",
                  "10319926 262 16660916690960006632",
                  "10493431 412 18337670940066236724",
                  "11045977 3 17749964236989973275",
                  "11059845 2 13264330620715654079",
                  "11112241 14 18409168831288457305",
                  "11578080 2 18342740766464749098",
                  "12236239 1 17845365562539417599",
                  "12390115 104 18196658617143982188",
                  "12422481 6 17822569503787451248",
                  "12596602 18 18060425724732171963",
                  "13402501 40 17459764614138467651",
                  "13533116 47 18263370200710679995",
                  "13540713 4 17823684266332763468",
                  "13540713 5 18200008747100809062",
                  "13631057 29 18056470897614415463",
                  "13955234 65 18336263427754630386",
                  "14415360 78 17979895413902527972",
                  "14565420 104 18411419544385778168",
                  "14739800 52 17917423233401590520",
                  "14790565 3 17609524939280980044",
                  "14849402 71 18411141308267959128",
                  "15420108 30 18339632469148221286",
                  "15475509 35 16588579782809895162",
                  "15475509 84 18053105012505068776",
                  "15927050 60 18339921632116547998",
                  "17913733 40 18408885157030008272",
                  "19438510 23 17703511112062018216",
                  "1979834 28 18113907065096998732",
                  "21033648 29 17676485009029997973",
                  "21130935 74 18262810575716288467",
                  "22122407 14 18127986217502732121",
                  "22182313 1 17677319516147154574",
                  "23559900 14 17241622627947131599",
                  "23845131 108 18336263547887237650",
                  "244849 19 17460576057407689431",
                  "249999 5 18408884010695759410",
                  "283562 15 17834663169457607686",
                  "2838139 119 16845024501868515560",
                  "3178227 256 18334290934750052914",
                  "3411729 13 18411698794648375024",
                  "3421961 26 18115312150573033438",
                  "38570 142 18131081467214846532",
                  "5104073 3 18334860523963603091",
                  "5385378 56 18409444791864749976",
                  "563151 74 18410860966556037865",
                  "58807428 26 18261384607586825410",
                  "6679774 75 17603589664831746770",
                  "9896288 288 17829325036932234722"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5231, 10, -1 },
                  { 1474, 10, -2 },
                  { 423, 10, -2 },
                  { 162, 10, -2 },
                  { 838, 10, -2 },
                  { 164, 10, -2 },
                  { 4, 10, -1 },
                  { -1595, 10, -2 },
                  { 616, 10, -2 },
                  { -1032, 10, -2 },
                  { 159, 10, -2 },
                  { 154, 10, -2 },
                  { -62, 10, -2 },
                  { 123, 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 { 1118562, 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 { 2875, 10, -1 }
              }
            }
          }
        },
        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 "2012.02.08"
            },
            value ivec {
              2,
              77,
              31,
              30,
              58,
              90,
              66,
              36,
              50,
              49,
              28,
              29,
              52,
              47,
              83,
              20,
              53,
              79,
              65,
              78,
              7,
              73,
              76,
              92,
              70,
              59,
              35,
              94,
              88,
              13,
              25,
              82,
              57,
              27,
              64,
              17,
              69,
              51,
              41,
              40,
              54,
              68,
              24,
              42,
              14,
              89,
              61,
              87,
              74,
              26,
              39,
              91,
              6,
              80,
              55,
              19,
              37,
              33,
              11,
              56,
              86,
              44,
              63,
              75,
              10,
              48,
              71,
              60,
              8,
              12,
              85,
              84,
              38,
              93,
              9,
              15,
              72,
              45,
              18,
              3,
              4,
              21,
              67,
              16,
              22,
              34,
              32,
              46,
              23,
              1,
              81,
              5,
              62,
              43
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.53",
          "10 0.12",
          "11 0.03",
          "12 0.62",
          "14 0.03",
          "15 0.05",
          "16 -0.15",
          "17 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.62",
          "21 -0.15",
          "22 0.43",
          "23 -0.14",
          "24 -0.15",
          "25 0.14",
          "26 -0.15",
          "27 0.16",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "4 -0.48",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "44 0.45",
          "45 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.15",
          "6 -0.62",
          "7 0.3"
        }
      },
      {
        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 { 7, 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 {
          "9",
          "1 1 donor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "6 10 11 16 17 19 21 rings",
          "6 4 10 11 12 14 15 rings",
          "6 6 22 23 24 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 11
    }
  }
}