PC-Compounds ::= {
  {
    id {
      id cid 58138064
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        12,
        42,
        11,
        15,
        21,
        7,
        10,
        11,
        15,
        19,
        39,
        8,
        13,
        12,
        14,
        11,
        12,
        15,
        16,
        28,
        29,
        17,
        30,
        18,
        31,
        32,
        33,
        34,
        18,
        35,
        36,
        21,
        37,
        38,
        21,
        22,
        40,
        41,
        23,
        24,
        25,
        43,
        26,
        44,
        27,
        45,
        27,
        46,
        47
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 22931, 10, -4 },
              { 5235, 10, -4 },
              { -2379, 10, -4 },
              { -41758, 10, -4 },
              { 26172, 10, -4 },
              { -5923, 10, -4 },
              { 36682, 10, -4 },
              { 35279, 10, -4 },
              { 13169, 10, -4 },
              { 27719, 10, -4 },
              { 14481, 10, -4 },
              { 23049, 10, -4 },
              { 48428, 10, -4 },
              { 45658, 10, -4 },
              { 846, 10, -4 },
              { 37075, 10, -4 },
              { 58614, 10, -4 },
              { 57232, 10, -4 },
              { -18264, 10, -4 },
              { -28918, 10, -4 },
              { -30628, 10, -4 },
              { -42007, 10, -4 },
              { -48142, 10, -4 },
              { -47981, 10, -4 },
              { -60252, 10, -4 },
              { -6009, 10, -3 },
              { -66226, 10, -4 },
              { 30983, 10, -4 },
              { 17961, 10, -4 },
              { 50053, 10, -4 },
              { 44932, 10, -4 },
              { 37971, 10, -4 },
              { 47145, 10, -4 },
              { 33153, 10, -4 },
              { 67587, 10, -4 },
              { 65124, 10, -4 },
              { -18295, 10, -4 },
              { -18632, 10, -4 },
              { -2386, 10, -4 },
              { -23111, 10, -4 },
              { -23167, 10, -4 },
              { 14661, 10, -4 },
              { -43596, 10, -4 },
              { -43309, 10, -4 },
              { -65032, 10, -4 },
              { -64745, 10, -4 },
              { -75656, 10, -4 }
            },
            y {
              { 27094, 10, -4 },
              { -15327, 10, -4 },
              { 11269, 10, -4 },
              { 22853, 10, -4 },
              { -14754, 10, -4 },
              { 19296, 10, -4 },
              { -7013, 10, -4 },
              { 6928, 10, -4 },
              { 5994, 10, -4 },
              { -29269, 10, -4 },
              { -8923, 10, -4 },
              { 1336, 10, -3 },
              { -1301, 10, -3 },
              { 14535, 10, -4 },
              { 12393, 10, -4 },
              { -33201, 10, -4 },
              { -5328, 10, -4 },
              { 845, 10, -3 },
              { 2641, 10, -3 },
              { 3369, 10, -4 },
              { 17854, 10, -4 },
              { -3832, 10, -4 },
              { -3757, 10, -4 },
              { -10571, 10, -4 },
              { -10422, 10, -4 },
              { -17235, 10, -4 },
              { -17161, 10, -4 },
              { -33274, 10, -4 },
              { -33896, 10, -4 },
              { -23736, 10, -4 },
              { 25357, 10, -4 },
              { -44102, 10, -4 },
              { -2909, 10, -3 },
              { -29751, 10, -4 },
              { -10136, 10, -4 },
              { 14479, 10, -4 },
              { 30117, 10, -4 },
              { 34807, 10, -4 },
              { 19269, 10, -4 },
              { -1912, 10, -4 },
              { 31, 10, -2 },
              { 30545, 10, -4 },
              { 1474, 10, -4 },
              { -10686, 10, -4 },
              { -1036, 10, -3 },
              { -22479, 10, -4 },
              { -22348, 10, -4 }
            },
            z {
              { 325, 10, -4 },
              { -12454, 10, -4 },
              { -23195, 10, -4 },
              { -3831, 10, -4 },
              { -2506, 10, -4 },
              { -1592, 10, -4 },
              { 3304, 10, -4 },
              { 4125, 10, -4 },
              { -6397, 10, -4 },
              { -3352, 10, -4 },
              { -7397, 10, -4 },
              { -989, 10, -4 },
              { 8229, 10, -4 },
              { 9851, 10, -4 },
              { -11432, 10, -4 },
              { -14597, 10, -4 },
              { 13871, 10, -4 },
              { 14682, 10, -4 },
              { -4056, 10, -4 },
              { 2281, 10, -4 },
              { -1992, 10, -4 },
              { 4311, 10, -4 },
              { 16838, 10, -4 },
              { -634, 10, -3 },
              { 18714, 10, -4 },
              { -4465, 10, -4 },
              { 8062, 10, -4 },
              { 6307, 10, -4 },
              { -5236, 10, -4 },
              { 8057, 10, -4 },
              { 10664, 10, -4 },
              { -15082, 10, -4 },
              { -1358, 10, -3 },
              { -24229, 10, -4 },
              { 17655, 10, -4 },
              { 19073, 10, -4 },
              { -14352, 10, -4 },
              { 2942, 10, -4 },
              { 7934, 10, -4 },
              { -5362, 10, -4 },
              { 11611, 10, -4 },
              { -3428, 10, -4 },
              { 25209, 10, -4 },
              { -16151, 10, -4 },
              { 28466, 10, -4 },
              { -12759, 10, -4 },
              { 9521, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03771DD000000001"
              },
              {
                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 { 730561, 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 { 40622, 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 {
                  "10076449 9 18199766777934647198",
                  "11135609 12 18187369822622037985",
                  "11135609 201 17559091385277717592",
                  "11828532 37 17315085595904665851",
                  "12166972 35 16153710963881729119",
                  "12596602 18 17203895179751951123",
                  "12623949 98 18129955481113590942",
                  "12633257 1 17703512202878034081",
                  "12892183 10 18201719513872884492",
                  "13544653 18 18334580152993765213",
                  "13583140 156 17988065730189117401",
                  "13782708 43 18115867391883422634",
                  "13947930 73 17242469428274150347",
                  "14341114 328 17203617016410965537",
                  "14848178 5 17749108902779112291",
                  "14950920 106 17631177381359406131",
                  "14955137 171 18340482275946597348",
                  "15183329 4 8286210456377667521",
                  "15188451 53 17894341190004660249",
                  "15510800 12 17968107447130853659",
                  "16126227 98 17914044555220147712",
                  "17492 89 18340488854950115559",
                  "17913733 40 17774993584130092818",
                  "1813 80 17530971267226442317",
                  "19301679 30 18335154102806571449",
                  "19377110 9 17775568662986411265",
                  "193927 3 18040729060510348035",
                  "20028762 73 18411979191114378718",
                  "21033650 10 14924209496834992757",
                  "21197605 99 18339360889333068682",
                  "21304304 249 18186518834306748811",
                  "21315764 119 14779531393196920323",
                  "21458453 9 18125714831936115618",
                  "21623969 137 18411978070280102746",
                  "21756936 100 14189567559540108389",
                  "21781051 124 18338522942216036102",
                  "23424784 1240 18339647737060561402",
                  "23559900 14 18265896843649967796",
                  "23572383 38 18260267473550400851",
                  "3004659 81 12973878238901718315",
                  "3009799 131 10809342235645113604",
                  "312425 54 18200887175555412267",
                  "392239 28 17988919011299310817",
                  "4073 2 18336825273579612073",
                  "4340502 62 17775287192146723962",
                  "444735 79 18409725192540506634",
                  "463206 1 18263931115092780979",
                  "465052 167 17968093149120784552",
                  "5104073 3 18270118994122756937",
                  "59682541 52 12179836230189414395",
                  "613672 6 18186525419108610091",
                  "6431902 208 18334853939989533067",
                  "7808743 9 12679460881051126273",
                  "8863177 126 18268151951000206838"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52221, 10, -2 },
                  { 1601, 10, -2 },
                  { 314, 10, -2 },
                  { 153, 10, -2 },
                  { 1315, 10, -2 },
                  { 51, 10, -2 },
                  { 5, 10, -2 },
                  { 718, 10, -2 },
                  { 848, 10, -2 },
                  { -111, 10, -2 },
                  { -106, 10, -2 },
                  { 12, 10, -2 },
                  { 25, 10, -2 },
                  { 185, 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 { 1124973, 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 { 2851, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              57,
              97,
              40,
              56,
              30,
              37,
              78,
              38,
              107,
              14,
              25,
              105,
              88,
              70,
              17,
              109,
              11,
              48,
              71,
              9,
              94,
              91,
              28,
              108,
              64,
              51,
              81,
              13,
              90,
              61,
              74,
              87,
              35,
              36,
              92,
              93,
              32,
              6,
              15,
              50,
              85,
              47,
              34,
              96,
              43,
              68,
              22,
              103,
              67,
              72,
              23,
              2,
              21,
              104,
              100,
              83,
              33,
              99,
              42,
              16,
              46,
              63,
              98,
              52,
              27,
              66,
              110,
              102,
              53,
              95,
              76,
              84,
              7,
              3,
              65,
              49,
              58,
              89,
              82,
              8,
              54,
              5,
              29,
              62,
              86,
              80,
              77,
              60,
              79,
              101,
              59,
              18,
              111,
              75,
              4,
              39,
              26,
              31,
              12,
              10,
              45,
              41,
              19,
              106,
              69,
              20,
              73,
              55,
              44
            }
          }
        }
      }
    },
    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 {
          "37",
          "1 -0.53",
          "10 0.3",
          "11 0.62",
          "12 0.05",
          "13 -0.15",
          "14 -0.15",
          "15 0.62",
          "17 -0.15",
          "18 -0.15",
          "19 0.36",
          "2 -0.57",
          "20 0.2",
          "21 0.45",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "39 0.37",
          "4 -0.57",
          "42 0.45",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.48",
          "6 -0.73",
          "7 0.12",
          "8 0.03",
          "9 0.03"
        }
      },
      {
        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 {
          "8",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "6 22 23 24 25 26 27 rings",
          "6 5 7 8 9 11 12 rings",
          "6 7 8 13 14 17 18 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 21
    }
  }
}