PC-Compounds ::= {
  {
    id {
      id cid 70458869
    },
    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,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        s,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        31,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        3,
        4,
        28,
        31,
        21,
        32,
        9,
        10,
        13,
        11,
        12,
        16,
        29,
        32,
        60,
        11,
        34,
        35,
        12,
        36,
        37,
        38,
        39,
        40,
        41,
        14,
        42,
        43,
        15,
        44,
        45,
        17,
        46,
        47,
        19,
        20,
        18,
        48,
        49,
        21,
        50,
        51,
        22,
        52,
        23,
        53,
        24,
        25,
        54,
        25,
        55,
        26,
        27,
        56,
        29,
        57,
        30,
        58,
        29,
        30,
        59,
        61,
        62,
        63,
        33,
        64,
        65,
        66
      },
      order {
        double,
        double,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 35327, 10, -4 },
              { 19007, 10, -4 },
              { 47201, 10, -4 },
              { 22887, 10, -4 },
              { -4657, 10, -4 },
              { -15253, 10, -4 },
              { -31643, 10, -4 },
              { 11591, 10, -4 },
              { -29881, 10, -4 },
              { -11041, 10, -4 },
              { -36527, 10, -4 },
              { -17051, 10, -4 },
              { -9018, 10, -4 },
              { 5596, 10, -4 },
              { 6716, 10, -4 },
              { -39169, 10, -4 },
              { 21144, 10, -4 },
              { 3004, 10, -3 },
              { -4723, 10, -3 },
              { -38613, 10, -4 },
              { 24975, 10, -4 },
              { -54735, 10, -4 },
              { -46116, 10, -4 },
              { 27434, 10, -4 },
              { -54178, 10, -4 },
              { 18442, 10, -4 },
              { 38737, 10, -4 },
              { 32059, 10, -4 },
              { 20754, 10, -4 },
              { 4105, 10, -3 },
              { 3958, 10, -3 },
              { -139, 10, -4 },
              { -7288, 10, -4 },
              { -33082, 10, -4 },
              { -33439, 10, -4 },
              { -14045, 10, -4 },
              { -164, 10, -4 },
              { -34384, 10, -4 },
              { -47378, 10, -4 },
              { -14087, 10, -4 },
              { -12901, 10, -4 },
              { -14133, 10, -4 },
              { -9733, 10, -4 },
              { 11329, 10, -4 },
              { 9982, 10, -4 },
              { 1165, 10, -4 },
              { 1978, 10, -4 },
              { 21029, 10, -4 },
              { 25525, 10, -4 },
              { 40116, 10, -4 },
              { 30899, 10, -4 },
              { -47796, 10, -4 },
              { -32498, 10, -4 },
              { -60987, 10, -4 },
              { -45702, 10, -4 },
              { -60018, 10, -4 },
              { 9877, 10, -4 },
              { 45998, 10, -4 },
              { 49972, 10, -4 },
              { 13495, 10, -4 },
              { 42168, 10, -4 },
              { 31171, 10, -4 },
              { 48237, 10, -4 },
              { -16386, 10, -4 },
              { -789, 10, -4 },
              { -10025, 10, -4 }
            },
            y {
              { 31703, 10, -4 },
              { -2331, 10, -3 },
              { 30609, 10, -4 },
              { 36649, 10, -4 },
              { 13992, 10, -4 },
              { -2931, 10, -3 },
              { -615, 10, -3 },
              { 24185, 10, -4 },
              { -30425, 10, -4 },
              { -16383, 10, -4 },
              { -19281, 10, -4 },
              { -4776, 10, -4 },
              { -40315, 10, -4 },
              { -41891, 10, -4 },
              { -45087, 10, -4 },
              { 5314, 10, -4 },
              { -47038, 10, -4 },
              { -34816, 10, -4 },
              { 5782, 10, -4 },
              { 16275, 10, -4 },
              { -22508, 10, -4 },
              { 1721, 10, -3 },
              { 27704, 10, -4 },
              { -9057, 10, -4 },
              { 28171, 10, -4 },
              { 1359, 10, -4 },
              { -6904, 10, -4 },
              { 16077, 10, -4 },
              { 13925, 10, -4 },
              { 5663, 10, -4 },
              { 42069, 10, -4 },
              { 23643, 10, -4 },
              { 36921, 10, -4 },
              { -40039, 10, -4 },
              { -30044, 10, -4 },
              { -15503, 10, -4 },
              { -15222, 10, -4 },
              { -20736, 10, -4 },
              { -20053, 10, -4 },
              { 4617, 10, -4 },
              { -4746, 10, -4 },
              { -49768, 10, -4 },
              { -38893, 10, -4 },
              { -32975, 10, -4 },
              { -50152, 10, -4 },
              { -54315, 10, -4 },
              { -37242, 10, -4 },
              { -49511, 10, -4 },
              { -5566, 10, -3 },
              { -36946, 10, -4 },
              { -32848, 10, -4 },
              { -2505, 10, -4 },
              { 16058, 10, -4 },
              { 17591, 10, -4 },
              { 3623, 10, -3 },
              { 3707, 10, -3 },
              { -985, 10, -4 },
              { -14778, 10, -4 },
              { 7027, 10, -4 },
              { 33099, 10, -4 },
              { 51934, 10, -4 },
              { 42998, 10, -4 },
              { 37773, 10, -4 },
              { 36147, 10, -4 },
              { 44573, 10, -4 },
              { 39785, 10, -4 }
            },
            z {
              { -11396, 10, -4 },
              { 23683, 10, -4 },
              { -19731, 10, -4 },
              { -1708, 10, -3 },
              { 1984, 10, -3 },
              { -8547, 10, -4 },
              { -5241, 10, -4 },
              { 6138, 10, -4 },
              { -9038, 10, -4 },
              { -14089, 10, -4 },
              { -918, 10, -4 },
              { -613, 10, -3 },
              { -15889, 10, -4 },
              { -11689, 10, -4 },
              { 324, 10, -3 },
              { -2461, 10, -4 },
              { 7983, 10, -4 },
              { 5589, 10, -4 },
              { 8912, 10, -4 },
              { -1107, 10, -3 },
              { 1297, 10, -3 },
              { 11678, 10, -4 },
              { -8304, 10, -4 },
              { 699, 10, -3 },
              { 3069, 10, -4 },
              { 9279, 10, -4 },
              { -896, 10, -4 },
              { -4197, 10, -4 },
              { 3688, 10, -4 },
              { -6488, 10, -4 },
              { 2402, 10, -4 },
              { 13762, 10, -4 },
              { 13943, 10, -4 },
              { -4838, 10, -4 },
              { -19424, 10, -4 },
              { -24619, 10, -4 },
              { -13716, 10, -4 },
              { 9749, 10, -4 },
              { -2345, 10, -4 },
              { -10933, 10, -4 },
              { 4009, 10, -4 },
              { -13643, 10, -4 },
              { -26747, 10, -4 },
              { -14339, 10, -4 },
              { -17426, 10, -4 },
              { 5358, 10, -4 },
              { 9235, 10, -4 },
              { 18668, 10, -4 },
              { 2811, 10, -4 },
              { 9348, 10, -4 },
              { -5131, 10, -4 },
              { 15911, 10, -4 },
              { -20054, 10, -4 },
              { 20551, 10, -4 },
              { -15019, 10, -4 },
              { 5224, 10, -4 },
              { 15421, 10, -4 },
              { -2704, 10, -4 },
              { -12527, 10, -4 },
              { 1667, 10, -4 },
              { -1518, 10, -4 },
              { 9264, 10, -4 },
              { 7485, 10, -4 },
              { 19962, 10, -4 },
              { 1828, 10, -3 },
              { 3749, 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 "04331DF500000001"
              },
              {
                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 { 859104, 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 { 55841, 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 {
                  "10483366 6 18126302852516438190",
                  "10688039 33 17544754525849325767",
                  "10937287 8 18337388369714707438",
                  "10974685 15 17693367154764603160",
                  "11059048 146 18337674242542620710",
                  "12788726 201 17774168894290492977",
                  "13726171 33 17843705462578953201",
                  "14114206 34 17621863710260030047",
                  "14251757 5 17982745365041237637",
                  "14790565 3 18337956812989263964",
                  "151778 21 18409729534725861197",
                  "15264996 151 17612882491488997011",
                  "15406563 42 17169569595211763683",
                  "16992727 255 18335437772516800222",
                  "18785283 64 18266745671475394551",
                  "19311894 1 18057616545136838718",
                  "19319366 153 18335983185116496362",
                  "20764821 26 18270101492400024479",
                  "21033650 10 17904500836960994148",
                  "22121540 332 17537199021551296250",
                  "338550 245 17623289368972154345",
                  "46939830 39 17681560234112386454",
                  "550186 83 17828465982225154227"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64455, 10, -2 },
                  { 1025, 10, -2 },
                  { 758, 10, -2 },
                  { 169, 10, -2 },
                  { 1046, 10, -2 },
                  { 35, 10, -1 },
                  { 13, 10, -2 },
                  { -819, 10, -2 },
                  { -48, 10, -2 },
                  { -55, 10, -1 },
                  { -119, 10, -2 },
                  { -51, 10, -2 },
                  { -23, 10, -2 },
                  { -318, 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 { 1331698, 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 { 3697, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              4,
              61,
              51,
              74,
              40,
              62,
              47,
              25,
              41,
              77,
              81,
              36,
              69,
              10,
              13,
              60,
              45,
              11,
              70,
              49,
              3,
              79,
              34,
              8,
              66,
              2,
              14,
              24,
              54,
              20,
              30,
              18,
              73,
              67,
              42,
              57,
              5,
              15,
              71,
              80,
              63,
              26,
              39,
              58,
              44,
              56,
              37,
              9,
              32,
              7,
              31,
              52,
              53,
              55,
              29,
              65,
              12,
              72,
              23,
              35,
              75,
              33,
              68,
              46,
              43,
              21,
              22,
              6,
              28,
              76,
              38,
              48,
              16,
              64,
              78,
              50,
              27,
              59,
              19,
              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 {
          "39",
          "1 1.2",
          "10 0.27",
          "11 0.37",
          "12 0.37",
          "13 0.27",
          "16 0.1",
          "18 0.06",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.42",
          "22 -0.15",
          "23 -0.15",
          "24 0.09",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.01",
          "29 0.12",
          "3 -0.65",
          "30 -0.15",
          "31 0.11",
          "32 0.57",
          "33 0.06",
          "4 -0.65",
          "5 -0.57",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.81",
          "60 0.37",
          "7 -0.84",
          "8 -0.55",
          "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 { 122, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 8 donor",
          "4 14 15 17 18 hydrophobe",
          "6 16 19 20 22 23 25 rings",
          "6 24 26 27 28 29 30 rings",
          "6 6 7 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 6
    }
  }
}