PC-Compounds ::= {
  {
    id {
      id cid 16734834
    },
    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,
        67,
        68,
        69,
        70,
        71
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        21,
        32,
        22,
        33,
        18,
        6,
        12,
        13,
        9,
        14,
        25,
        7,
        34,
        35,
        10,
        36,
        37,
        9,
        11,
        16,
        18,
        17,
        38,
        39,
        15,
        40,
        41,
        21,
        42,
        43,
        22,
        44,
        45,
        16,
        26,
        20,
        46,
        47,
        48,
        23,
        24,
        19,
        27,
        28,
        31,
        49,
        50,
        51,
        52,
        53,
        54,
        27,
        55,
        28,
        56,
        29,
        57,
        30,
        58,
        59,
        60,
        30,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { 77091, 10, -4 },
              { 64908, 10, -4 },
              { -38096, 10, -4 },
              { 54309, 10, -4 },
              { -35133, 10, -4 },
              { 45038, 10, -4 },
              { 30808, 10, -4 },
              { -51446, 10, -4 },
              { -39676, 10, -4 },
              { 20735, 10, -4 },
              { -59741, 10, -4 },
              { 66652, 10, -4 },
              { 57306, 10, -4 },
              { -44108, 10, -4 },
              { -55806, 10, -4 },
              { -54253, 10, -4 },
              { 6858, 10, -4 },
              { -3303, 10, -3 },
              { -19099, 10, -4 },
              { -64788, 10, -4 },
              { 64847, 10, -4 },
              { 62292, 10, -4 },
              { 2344, 10, -4 },
              { -1607, 10, -4 },
              { -23637, 10, -4 },
              { -41224, 10, -4 },
              { -10634, 10, -4 },
              { -14584, 10, -4 },
              { -20965, 10, -4 },
              { -30131, 10, -4 },
              { -61046, 10, -4 },
              { 75999, 10, -4 },
              { 69819, 10, -4 },
              { 44876, 10, -4 },
              { 48007, 10, -4 },
              { 2793, 10, -3 },
              { 30071, 10, -4 },
              { 23792, 10, -4 },
              { 20946, 10, -4 },
              { -70272, 10, -4 },
              { -59219, 10, -4 },
              { 70063, 10, -4 },
              { 75023, 10, -4 },
              { 64597, 10, -4 },
              { 48514, 10, -4 },
              { -56375, 10, -4 },
              { -45357, 10, -4 },
              { -62738, 10, -4 },
              { -63986, 10, -4 },
              { -75259, 10, -4 },
              { 56989, 10, -4 },
              { 62161, 10, -4 },
              { 7149, 10, -3 },
              { 54656, 10, -4 },
              { 8856, 10, -4 },
              { 1791, 10, -4 },
              { -17166, 10, -4 },
              { -47977, 10, -4 },
              { -13921, 10, -4 },
              { -20995, 10, -4 },
              { -12199, 10, -4 },
              { -27751, 10, -4 },
              { -62075, 10, -4 },
              { -67581, 10, -4 },
              { -50708, 10, -4 },
              { 85679, 10, -4 },
              { 73434, 10, -4 },
              { 68494, 10, -4 },
              { 71562, 10, -4 },
              { 62476, 10, -4 },
              { 79291, 10, -4 }
            },
            y {
              { -2024, 10, -3 },
              { 2737, 10, -3 },
              { 342, 10, -4 },
              { -3986, 10, -4 },
              { 17753, 10, -4 },
              { -14306, 10, -4 },
              { -8771, 10, -4 },
              { 2556, 10, -4 },
              { 6906, 10, -4 },
              { -19474, 10, -4 },
              { -8826, 10, -4 },
              { -9998, 10, -4 },
              { 5335, 10, -4 },
              { 20291, 10, -4 },
              { -2214, 10, -3 },
              { 10989, 10, -4 },
              { -14112, 10, -4 },
              { 1331, 10, -4 },
              { -406, 10, -3 },
              { -33678, 10, -4 },
              { -14641, 10, -4 },
              { 18598, 10, -4 },
              { -8621, 10, -4 },
              { -14575, 10, -4 },
              { 25365, 10, -4 },
              { 31221, 10, -4 },
              { -3595, 10, -4 },
              { -9549, 10, -4 },
              { 35654, 10, -4 },
              { 38583, 10, -4 },
              { -46667, 10, -4 },
              { -2498, 10, -3 },
              { 39926, 10, -4 },
              { -22799, 10, -4 },
              { -18379, 10, -4 },
              { -5018, 10, -4 },
              { -256, 10, -4 },
              { -23594, 10, -4 },
              { -27943, 10, -4 },
              { -6698, 10, -4 },
              { -9927, 10, -4 },
              { -18295, 10, -4 },
              { -2918, 10, -4 },
              { 1119, 10, -4 },
              { 7601, 10, -4 },
              { -21065, 10, -4 },
              { -24499, 10, -4 },
              { 10361, 10, -4 },
              { -35022, 10, -4 },
              { -3131, 10, -3 },
              { -22224, 10, -4 },
              { -6142, 10, -4 },
              { 17405, 10, -4 },
              { 23081, 10, -4 },
              { -8166, 10, -4 },
              { -18832, 10, -4 },
              { 22917, 10, -4 },
              { 33521, 10, -4 },
              { 711, 10, -4 },
              { -1015, 10, -3 },
              { 41882, 10, -4 },
              { 46945, 10, -4 },
              { -4574, 10, -3 },
              { -54782, 10, -4 },
              { -49481, 10, -4 },
              { -29086, 10, -4 },
              { -16788, 10, -4 },
              { -32917, 10, -4 },
              { 46262, 10, -4 },
              { 44836, 10, -4 },
              { 38663, 10, -4 }
            },
            z {
              { -23145, 10, -4 },
              { 17115, 10, -4 },
              { 2561, 10, -3 },
              { 862, 10, -4 },
              { -432, 10, -3 },
              { 5348, 10, -4 },
              { 592, 10, -3 },
              { -2869, 10, -4 },
              { 2835, 10, -4 },
              { 10416, 10, -4 },
              { 1599, 10, -4 },
              { -4217, 10, -4 },
              { 11747, 10, -4 },
              { -14646, 10, -4 },
              { -5072, 10, -4 },
              { -13893, 10, -4 },
              { 11414, 10, -4 },
              { 14254, 10, -4 },
              { 13264, 10, -4 },
              { -613, 10, -4 },
              { -1858, 10, -3 },
              { 6238, 10, -4 },
              { 23416, 10, -4 },
              { 336, 10, -4 },
              { -2182, 10, -4 },
              { -23324, 10, -4 },
              { 24341, 10, -4 },
              { 1261, 10, -4 },
              { -10386, 10, -4 },
              { -21285, 10, -4 },
              { -7572, 10, -4 },
              { -36497, 10, -4 },
              { 12623, 10, -4 },
              { -1579, 10, -4 },
              { 15105, 10, -4 },
              { -3994, 10, -4 },
              { 1277, 10, -3 },
              { 20122, 10, -4 },
              { 3434, 10, -4 },
              { -666, 10, -4 },
              { 12496, 10, -4 },
              { 2129, 10, -4 },
              { -424, 10, -3 },
              { 18807, 10, -4 },
              { 17878, 10, -4 },
              { -15981, 10, -4 },
              { -2692, 10, -4 },
              { -20575, 10, -4 },
              { 10236, 10, -4 },
              { -2828, 10, -4 },
              { -19404, 10, -4 },
              { -24976, 10, -4 },
              { 424, 10, -4 },
              { -242, 10, -4 },
              { 32106, 10, -4 },
              { -9069, 10, -4 },
              { 6138, 10, -4 },
              { -31494, 10, -4 },
              { 33763, 10, -4 },
              { -7489, 10, -4 },
              { -9084, 10, -4 },
              { -27769, 10, -4 },
              { -1843, 10, -3 },
              { -422, 10, -3 },
              { -5325, 10, -4 },
              { -39491, 10, -4 },
              { -43284, 10, -4 },
              { -37154, 10, -4 },
              { 21361, 10, -4 },
              { 6163, 10, -4 },
              { 7291, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00FF5A7200000001"
              },
              {
                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 { 730933, 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 { 45772, 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 {
                  "11315621 246 18412262844251289103",
                  "11477941 20 18261386754806664965",
                  "11991303 11 17917700323243475454",
                  "12013929 27 17917717894218349502",
                  "12440610 7 17822298994011058426",
                  "12655364 131 14273995711642174433",
                  "14143925 63 18114189691441859332",
                  "14347424 109 12035718839407395066",
                  "14739800 52 17605256416204246536",
                  "15198563 99 18261104197920585295",
                  "15264996 44 18264499545435262452",
                  "15537594 2 14549017663035153423",
                  "15684393 108 16988846107375257432",
                  "15968369 153 18334292102264226484",
                  "19053607 189 17314226670895767148",
                  "20511986 3 16734936845330499893",
                  "21344244 246 17755858972629970695",
                  "23516275 100 18261946475209963188",
                  "255183 451 17977093880746654399",
                  "2838139 119 18116418272529810136",
                  "4017518 198 17038666332245732837",
                  "497634 4 18131070407752784987",
                  "9981440 41 17313668118972786297"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 65155, 10, -2 },
                  { 2286, 10, -2 },
                  { 506, 10, -2 },
                  { 267, 10, -2 },
                  { 3789, 10, -2 },
                  { 219, 10, -2 },
                  { -124, 10, -2 },
                  { -618, 10, -2 },
                  { -1072, 10, -2 },
                  { -385, 10, -2 },
                  { -269, 10, -2 },
                  { 388, 10, -2 },
                  { -3, 10, -1 },
                  { 715, 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 { 1349896, 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 { 3746, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              106,
              105,
              48,
              57,
              88,
              16,
              13,
              66,
              59,
              47,
              83,
              77,
              64,
              49,
              100,
              24,
              65,
              42,
              101,
              74,
              43,
              79,
              110,
              44,
              63,
              25,
              69,
              90,
              84,
              102,
              50,
              11,
              54,
              23,
              104,
              68,
              70,
              91,
              99,
              103,
              38,
              61,
              27,
              55,
              97,
              31,
              58,
              17,
              95,
              80,
              28,
              87,
              98,
              7,
              86,
              89,
              32,
              22,
              34,
              21,
              85,
              73,
              18,
              46,
              35,
              39,
              8,
              62,
              19,
              37,
              36,
              60,
              41,
              72,
              82,
              112,
              108,
              10,
              71,
              81,
              5,
              15,
              78,
              109,
              33,
              96,
              75,
              53,
              14,
              12,
              29,
              93,
              94,
              30,
              67,
              45,
              20,
              52,
              2,
              56,
              9,
              92,
              76,
              107,
              51,
              3,
              111,
              40,
              26,
              6,
              4
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.56",
          "10 0.14",
          "11 0.18",
          "12 0.27",
          "13 0.27",
          "14 -0.2",
          "16 -0.15",
          "17 -0.14",
          "18 0.57",
          "19 0.09",
          "2 -0.56",
          "21 0.28",
          "22 0.28",
          "23 -0.15",
          "24 -0.15",
          "25 -0.18",
          "26 -0.11",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "32 0.28",
          "33 0.28",
          "4 -0.81",
          "48 0.15",
          "5 0.33",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.27",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "8 -0.18",
          "9 -0.24"
        }
      },
      {
        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 { 15, 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 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 cation",
          "1 5 cation",
          "5 5 8 9 14 16 rings",
          "6 17 19 23 24 27 28 rings",
          "6 5 14 25 26 29 30 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 1
    }
  }
}