PC-Compounds ::= {
  {
    id {
      id cid 60503528
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27
      },
      aid2 {
        13,
        14,
        16,
        23,
        22,
        27,
        8,
        9,
        12,
        10,
        11,
        13,
        14,
        18,
        38,
        10,
        28,
        29,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        36,
        37,
        15,
        16,
        17,
        19,
        20,
        39,
        22,
        40,
        41,
        21,
        42,
        21,
        43,
        44,
        24,
        26,
        45,
        46,
        25,
        47,
        27,
        48,
        49,
        50,
        51,
        52
      },
      order {
        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,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -26736, 10, -4 },
              { 32821, 10, -4 },
              { -37661, 10, -4 },
              { 53086, 10, -4 },
              { 7685, 10, -4 },
              { -1589, 10, -3 },
              { 41623, 10, -4 },
              { 7668, 10, -4 },
              { -5615, 10, -4 },
              { -2627, 10, -4 },
              { -16271, 10, -4 },
              { 17811, 10, -4 },
              { -2698, 10, -3 },
              { 31343, 10, -4 },
              { -40172, 10, -4 },
              { -45027, 10, -4 },
              { -47875, 10, -4 },
              { 55558, 10, -4 },
              { -57586, 10, -4 },
              { -60435, 10, -4 },
              { -65291, 10, -4 },
              { 59757, 10, -4 },
              { -34189, 10, -4 },
              { 69271, 10, -4 },
              { 68392, 10, -4 },
              { -2106, 10, -3 },
              { 584, 10, -2 },
              { 17513, 10, -4 },
              { 5417, 10, -4 },
              { -826, 10, -3 },
              { -5602, 10, -4 },
              { 114, 10, -4 },
              { -2875, 10, -4 },
              { -26088, 10, -4 },
              { -14462, 10, -4 },
              { 16146, 10, -4 },
              { 17758, 10, -4 },
              { 39402, 10, -4 },
              { -44195, 10, -4 },
              { 61428, 10, -4 },
              { 57317, 10, -4 },
              { -61546, 10, -4 },
              { -66435, 10, -4 },
              { -75079, 10, -4 },
              { -33114, 10, -4 },
              { -4208, 10, -3 },
              { 76009, 10, -4 },
              { 74298, 10, -4 },
              { -22116, 10, -4 },
              { -13264, 10, -4 },
              { -17771, 10, -4 },
              { 54099, 10, -4 }
            },
            y {
              { -23266, 10, -4 },
              { 1451, 10, -4 },
              { 8114, 10, -4 },
              { -10429, 10, -4 },
              { 543, 10, -3 },
              { -9388, 10, -4 },
              { 16115, 10, -4 },
              { -3767, 10, -4 },
              { 11427, 10, -4 },
              { -14873, 10, -4 },
              { 662, 10, -4 },
              { 15831, 10, -4 },
              { -14367, 10, -4 },
              { 10142, 10, -4 },
              { -8677, 10, -4 },
              { 2343, 10, -4 },
              { -14455, 10, -4 },
              { 1274, 10, -3 },
              { 7587, 10, -4 },
              { -9213, 10, -4 },
              { 1809, 10, -4 },
              { 1272, 10, -4 },
              { 21844, 10, -4 },
              { -62, 10, -4 },
              { -13443, 10, -4 },
              { 24505, 10, -4 },
              { -19331, 10, -4 },
              { -8434, 10, -4 },
              { 1633, 10, -4 },
              { 17593, 10, -4 },
              { 1799, 10, -3 },
              { -21145, 10, -4 },
              { -21342, 10, -4 },
              { 5384, 10, -4 },
              { -4647, 10, -4 },
              { 24157, 10, -4 },
              { 19967, 10, -4 },
              { 23188, 10, -4 },
              { -23046, 10, -4 },
              { 21667, 10, -4 },
              { 10167, 10, -4 },
              { 16111, 10, -4 },
              { -13714, 10, -4 },
              { 5878, 10, -4 },
              { 24328, 10, -4 },
              { 281, 10, -2 },
              { 7631, 10, -4 },
              { -182, 10, -2 },
              { 22791, 10, -4 },
              { 17669, 10, -4 },
              { 34811, 10, -4 },
              { -29237, 10, -4 }
            },
            z {
              { 11856, 10, -4 },
              { -20757, 10, -4 },
              { 17247, 10, -4 },
              { 47, 10, -4 },
              { -10225, 10, -4 },
              { -3515, 10, -4 },
              { -5045, 10, -4 },
              { 1244, 10, -4 },
              { -12021, 10, -4 },
              { -775, 10, -4 },
              { -14196, 10, -4 },
              { -8451, 10, -4 },
              { 3367, 10, -4 },
              { -12194, 10, -4 },
              { 301, 10, -4 },
              { 7337, 10, -4 },
              { -9789, 10, -4 },
              { -6877, 10, -4 },
              { 4283, 10, -4 },
              { -12845, 10, -4 },
              { -5809, 10, -4 },
              { 1856, 10, -4 },
              { 15572, 10, -4 },
              { 11701, 10, -4 },
              { 1623, 10, -3 },
              { 22624, 10, -4 },
              { 8832, 10, -4 },
              { 2469, 10, -4 },
              { 10537, 10, -4 },
              { -3362, 10, -4 },
              { -20808, 10, -4 },
              { -9348, 10, -4 },
              { 8055, 10, -4 },
              { -14973, 10, -4 },
              { -23624, 10, -4 },
              { -15409, 10, -4 },
              { 1703, 10, -4 },
              { 19, 10, -2 },
              { -15341, 10, -4 },
              { -4487, 10, -4 },
              { -17377, 10, -4 },
              { 9734, 10, -4 },
              { -20699, 10, -4 },
              { -8175, 10, -4 },
              { 494, 10, -3 },
              { 19879, 10, -4 },
              { 15193, 10, -4 },
              { 23924, 10, -4 },
              { 3339, 10, -3 },
              { 19144, 10, -4 },
              { 21035, 10, -4 },
              { 8621, 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 "039B35E800000001"
              },
              {
                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 { 582399, 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 { 45672, 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 {
                  "10 15 16702295780943648920",
                  "11089746 13 18412825819620449469",
                  "12166972 35 18262801912366494389",
                  "12236239 1 18408885161298432895",
                  "12422481 6 18263369088409076438",
                  "13533116 47 18259701216709200564",
                  "13782708 43 15719972331174822633",
                  "13914758 101 18260545594036223373",
                  "14251758 9 17385725802788165254",
                  "14251764 18 18410572903711385660",
                  "14347424 109 18335132112500428824",
                  "14444916 359 14273459141936988681",
                  "14466204 15 18131356284628303760",
                  "14784336 7 18267858552766709379",
                  "15183329 4 18335143098493742934",
                  "15419008 47 16272207487769528440",
                  "17857418 61 18334013891477808996",
                  "19489759 90 17989212559692554845",
                  "20567600 234 16272203128820788200",
                  "21033648 29 16415490328268511073",
                  "21150785 3 10663815290959388693",
                  "21682296 61 17749667381682452634",
                  "2303208 19 15502380045094908272",
                  "23035841 295 12107783016743814820",
                  "23559900 14 17968371376643491469",
                  "23569917 315 18114184176815127259",
                  "3633792 109 18260820459295415159",
                  "4073 2 17387136566938803426",
                  "4280585 95 17274531140411078797",
                  "5104073 3 18262245541869999256",
                  "513202 73 17458344079016099060",
                  "5265222 85 12757444859494230185",
                  "59755656 215 15791720885072577962",
                  "6299153 45 18262799562296411112",
                  "6371009 1 18272371975000233201",
                  "9965369 4 18408603656109219049",
                  "9981440 41 18271822198360362035"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51723, 10, -2 },
                  { 1912, 10, -2 },
                  { 217, 10, -2 },
                  { 177, 10, -2 },
                  { 1823, 10, -2 },
                  { 42, 10, -2 },
                  { 22, 10, -2 },
                  { -366, 10, -2 },
                  { 372, 10, -2 },
                  { -67, 10, -2 },
                  { 95, 10, -2 },
                  { 3, 10, -1 },
                  { 56, 10, -2 },
                  { -29, 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 { 1086363, 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 { 2914, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              79,
              69,
              62,
              43,
              60,
              10,
              85,
              101,
              83,
              99,
              16,
              112,
              92,
              35,
              86,
              76,
              97,
              56,
              52,
              105,
              57,
              88,
              103,
              102,
              41,
              81,
              80,
              111,
              74,
              94,
              50,
              107,
              9,
              96,
              21,
              93,
              36,
              78,
              47,
              100,
              24,
              54,
              109,
              48,
              66,
              87,
              72,
              38,
              31,
              59,
              49,
              11,
              19,
              108,
              70,
              63,
              28,
              110,
              71,
              39,
              44,
              26,
              67,
              2,
              42,
              40,
              34,
              98,
              3,
              75,
              84,
              90,
              106,
              14,
              64,
              89,
              15,
              113,
              82,
              61,
              12,
              23,
              29,
              53,
              37,
              51,
              17,
              73,
              6,
              45,
              91,
              8,
              46,
              22,
              77,
              58,
              20,
              68,
              33,
              27,
              104,
              114,
              65,
              18,
              4,
              7,
              30,
              25,
              95,
              32,
              5,
              55,
              13
            }
          }
        }
      }
    },
    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 0.3",
          "11 0.3",
          "12 0.33",
          "13 0.54",
          "14 0.57",
          "15 0.09",
          "16 0.08",
          "17 -0.15",
          "18 0.48",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.04",
          "23 0.28",
          "24 -0.15",
          "25 -0.15",
          "27 -0.01",
          "3 -0.36",
          "38 0.37",
          "39 0.15",
          "4 -0.28",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.81",
          "52 0.15",
          "6 -0.66",
          "7 -0.73",
          "8 0.27",
          "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 { 102, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 7 donor",
          "5 4 22 24 25 27 rings",
          "6 15 16 17 19 20 21 rings",
          "6 5 6 8 9 10 11 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 2
    }
  }
}