PC-Compounds ::= {
  {
    id {
      id cid 53053428
    },
    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
      },
      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,
        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,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        2,
        3,
        6,
        14,
        17,
        18,
        25,
        26,
        9,
        10,
        11,
        12,
        13,
        15,
        18,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        41,
        42,
        19,
        20,
        43,
        44,
        45,
        21,
        22,
        23,
        46,
        24,
        47,
        25,
        48,
        25,
        49,
        27,
        50,
        51,
        52,
        53,
        54
      },
      order {
        double,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -59936, 10, -4 },
              { -56283, 10, -4 },
              { -71979, 10, -4 },
              { 16423, 10, -4 },
              { 70399, 10, -4 },
              { -46652, 10, -4 },
              { -23792, 10, -4 },
              { 9997, 10, -4 },
              { -33255, 10, -4 },
              { -48165, 10, -4 },
              { -22356, 10, -4 },
              { -36978, 10, -4 },
              { -13135, 10, -4 },
              { -60184, 10, -4 },
              { -101, 10, -4 },
              { -71286, 10, -4 },
              { 3758, 10, -4 },
              { 19451, 10, -4 },
              { -2519, 10, -4 },
              { 32547, 10, -4 },
              { 36695, 10, -4 },
              { 41118, 10, -4 },
              { 49411, 10, -4 },
              { 53834, 10, -4 },
              { 5798, 10, -3 },
              { 71989, 10, -4 },
              { 8302, 10, -3 },
              { -32086, 10, -4 },
              { -32096, 10, -4 },
              { -57806, 10, -4 },
              { -47613, 10, -4 },
              { -22834, 10, -4 },
              { -12668, 10, -4 },
              { -38084, 10, -4 },
              { -38058, 10, -4 },
              { -15689, 10, -4 },
              { -1177, 10, -3 },
              { -61885, 10, -4 },
              { -50585, 10, -4 },
              { -71297, 10, -4 },
              { -70075, 10, -4 },
              { -81084, 10, -4 },
              { -304, 10, -3 },
              { 3257, 10, -4 },
              { -12698, 10, -4 },
              { 30205, 10, -4 },
              { 38262, 10, -4 },
              { 5235, 10, -3 },
              { 60473, 10, -4 },
              { 74636, 10, -4 },
              { 62864, 10, -4 },
              { 92415, 10, -4 },
              { 80578, 10, -4 },
              { 84586, 10, -4 }
            },
            y {
              { 157, 10, -2 },
              { 29599, 10, -4 },
              { 1026, 10, -3 },
              { -2017, 10, -3 },
              { 11171, 10, -4 },
              { 594, 10, -3 },
              { -11503, 10, -4 },
              { -9945, 10, -4 },
              { 10894, 10, -4 },
              { -8645, 10, -4 },
              { 2852, 10, -4 },
              { -1631, 10, -3 },
              { -19108, 10, -4 },
              { 12078, 10, -4 },
              { -18014, 10, -4 },
              { 19534, 10, -4 },
              { -24241, 10, -4 },
              { -11629, 10, -4 },
              { -33726, 10, -4 },
              { -5756, 10, -4 },
              { 3148, 10, -4 },
              { -8967, 10, -4 },
              { 8845, 10, -4 },
              { -3269, 10, -4 },
              { 5636, 10, -4 },
              { 24175, 10, -4 },
              { 3145, 10, -3 },
              { 9969, 10, -4 },
              { 21427, 10, -4 },
              { -12183, 10, -4 },
              { -10706, 10, -4 },
              { 4763, 10, -4 },
              { 6544, 10, -4 },
              { -26947, 10, -4 },
              { -15284, 10, -4 },
              { -29791, 10, -4 },
              { -16093, 10, -4 },
              { 1387, 10, -4 },
              { 14926, 10, -4 },
              { 17145, 10, -4 },
              { 30363, 10, -4 },
              { 16864, 10, -4 },
              { -2948, 10, -3 },
              { -43009, 10, -4 },
              { -3624, 10, -3 },
              { 5746, 10, -4 },
              { -1586, 10, -3 },
              { 15507, 10, -4 },
              { -5806, 10, -4 },
              { 23196, 10, -4 },
              { 30192, 10, -4 },
              { 25859, 10, -4 },
              { 32385, 10, -4 },
              { 41445, 10, -4 }
            },
            z {
              { 137, 10, -3 },
              { 299, 10, -3 },
              { 7248, 10, -4 },
              { -947, 10, -3 },
              { -1804, 10, -4 },
              { 6011, 10, -4 },
              { 6015, 10, -4 },
              { 9652, 10, -4 },
              { 1749, 10, -4 },
              { 3335, 10, -4 },
              { 882, 10, -3 },
              { 10375, 10, -4 },
              { 12529, 10, -4 },
              { -15996, 10, -4 },
              { 507, 10, -3 },
              { -23059, 10, -4 },
              { -6539, 10, -4 },
              { 687, 10, -4 },
              { -158, 10, -2 },
              { 41, 10, -4 },
              { 9944, 10, -4 },
              { -10486, 10, -4 },
              { 9319, 10, -4 },
              { -11111, 10, -4 },
              { -1209, 10, -4 },
              { 3852, 10, -4 },
              { -3534, 10, -4 },
              { -9101, 10, -4 },
              { 4497, 10, -4 },
              { 7126, 10, -4 },
              { -7402, 10, -4 },
              { 19627, 10, -4 },
              { 5265, 10, -4 },
              { 794, 10, -3 },
              { 21256, 10, -4 },
              { 12746, 10, -4 },
              { 22996, 10, -4 },
              { -1738, 10, -3 },
              { -20352, 10, -4 },
              { -33739, 10, -4 },
              { -22, 10, -1 },
              { -18967, 10, -4 },
              { -25873, 10, -4 },
              { -16284, 10, -4 },
              { -12673, 10, -4 },
              { 18274, 10, -4 },
              { -18391, 10, -4 },
              { 17376, 10, -4 },
              { -19331, 10, -4 },
              { 14438, 10, -4 },
              { 2884, 10, -4 },
              { -291, 10, -3 },
              { -14168, 10, -4 },
              { 621, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032987F400000001"
              },
              {
                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 { 463844, 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 { 35539, 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 {
                  "10006869 2 18115856430841325288",
                  "10554248 39 17988931033593260982",
                  "10740516 88 10591766536202403524",
                  "11421887 103 18188194442873615085",
                  "117089 54 12102974891694621109",
                  "12895837 130 18341614858131072957",
                  "13402501 40 18411702075513175241",
                  "13530399 1 17750804440928103708",
                  "13668630 136 13039187009130496016",
                  "13673619 4 9943803391719312171",
                  "13685833 64 8718822085223541378",
                  "13782708 43 10159689184196939643",
                  "13911987 19 17704078399320601930",
                  "14123256 34 10952046766812547653",
                  "14178184 131 10881407559913097032",
                  "14251764 30 9295282837600746413",
                  "14931854 50 17561374984907903728",
                  "15183329 4 15770059423673619260",
                  "15238133 3 17603875537516831766",
                  "15510800 12 8069759502660940872",
                  "15803439 3 17132113554453139854",
                  "16120349 189 18409443713300379982",
                  "1768 4 18411430522649384201",
                  "17980427 23 18041003972619217231",
                  "19246450 95 12757416225764672687",
                  "20281389 69 18113339682863597107",
                  "21033648 29 18260276256362927682",
                  "21095086 4 11599710823122284421",
                  "21095123 293 17604436318786926844",
                  "21585482 111 18264209300658098372",
                  "21585483 132 12462199548747608828",
                  "22288116 15 17203039785802139663",
                  "23522609 53 16987171427002448291",
                  "23559900 14 18343015623266180177",
                  "2748736 6 18261106331970769525",
                  "2835820 40 17901109930512261884",
                  "2838139 119 18340200787409374791",
                  "3103668 31 17842824793126985023",
                  "3918712 181 18335133181098622088",
                  "393628 179 18270666649872736840",
                  "393628 194 18410859858618941013",
                  "439807 62 10519993664088274272",
                  "44802255 64 18058741341744041118",
                  "465052 167 10953457440890464930",
                  "5104073 3 12757692285077962166",
                  "5283384 27 18260823791662704661",
                  "54039377 194 9223238464263823496",
                  "543368 44 18339360765617468649",
                  "5470011 282 12967126138486299896",
                  "5718773 13 8934994854489782033",
                  "57307002 19 17749100063868884333",
                  "6327066 14 18413388752441337926",
                  "636775 8 8213875803819037632",
                  "8863177 126 9078817581220332641",
                  "999808 66 10375868593582729629"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52108, 10, -2 },
                  { 2254, 10, -2 },
                  { 334, 10, -2 },
                  { 144, 10, -2 },
                  { 857, 10, -2 },
                  { 12, 10, -2 },
                  { -6, 10, -1 },
                  { 268, 10, -1 },
                  { -414, 10, -2 },
                  { 49, 10, -2 },
                  { -91, 10, -2 },
                  { -167, 10, -2 },
                  { -1, 10, -1 },
                  { 195, 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 { 1075995, 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 { 302, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              175,
              129,
              71,
              157,
              176,
              70,
              184,
              81,
              189,
              156,
              155,
              183,
              25,
              135,
              179,
              192,
              173,
              186,
              120,
              151,
              76,
              199,
              196,
              195,
              144,
              138,
              31,
              61,
              191,
              130,
              37,
              19,
              188,
              74,
              121,
              100,
              185,
              127,
              36,
              198,
              18,
              150,
              140,
              104,
              46,
              134,
              112,
              44,
              77,
              41,
              69,
              154,
              83,
              87,
              169,
              113,
              95,
              39,
              202,
              64,
              90,
              58,
              114,
              182,
              42,
              89,
              118,
              105,
              60,
              164,
              137,
              30,
              84,
              73,
              167,
              170,
              11,
              143,
              62,
              108,
              72,
              101,
              94,
              33,
              55,
              93,
              107,
              187,
              148,
              14,
              126,
              201,
              45,
              147,
              10,
              177,
              124,
              51,
              34,
              29,
              180,
              106,
              26,
              128,
              85,
              12,
              159,
              110,
              200,
              28,
              149,
              146,
              75,
              50,
              136,
              15,
              49,
              153,
              109,
              178,
              82,
              115,
              48,
              35,
              47,
              32,
              190,
              65,
              97,
              9,
              22,
              98,
              99,
              142,
              131,
              68,
              122,
              162,
              38,
              174,
              171,
              63,
              7,
              145,
              160,
              86,
              163,
              158,
              165,
              3,
              102,
              27,
              203,
              119,
              66,
              166,
              54,
              125,
              161,
              52,
              197,
              116,
              53,
              16,
              24,
              40,
              23,
              21,
              13,
              111,
              4,
              92,
              133,
              123,
              59,
              56,
              172,
              17,
              141,
              103,
              88,
              43,
              8,
              20,
              2,
              96,
              194,
              193,
              67,
              91,
              181,
              117,
              152,
              5,
              79,
              139,
              78,
              132,
              168,
              57,
              80,
              6
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 1.33",
          "10 0.36",
          "11 0.27",
          "12 0.27",
          "13 0.45",
          "14 0.11",
          "15 0.05",
          "17 -0.04",
          "18 0.43",
          "19 0.18",
          "2 -0.65",
          "20 0.05",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.28",
          "3 -0.65",
          "4 -0.28",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "6 -0.85",
          "7 -0.81",
          "8 -0.57",
          "9 0.36"
        }
      },
      {
        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 { 82, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "5 4 8 15 17 18 rings",
          "6 20 21 22 23 24 25 rings",
          "6 6 7 9 10 11 12 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 1
    }
  }
}