PC-Compounds ::= {
  {
    id {
      id cid 69850832
    },
    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,
        n,
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        12,
        15,
        11,
        8,
        22,
        23,
        10,
        11,
        34,
        8,
        14,
        19,
        27,
        8,
        11,
        13,
        12,
        19,
        29,
        30,
        17,
        18,
        31,
        32,
        16,
        33,
        16,
        24,
        20,
        21,
        35,
        20,
        36,
        21,
        37,
        25,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        26,
        49,
        28,
        50,
        28,
        51,
        52
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -36895, 10, -4 },
              { 24955, 10, -4 },
              { 34123, 10, -4 },
              { 1732, 10, -3 },
              { 56837, 10, -4 },
              { -60256, 10, -4 },
              { 40785, 10, -4 },
              { 44287, 10, -4 },
              { -57934, 10, -4 },
              { 3684, 10, -4 },
              { 26882, 10, -4 },
              { -43282, 10, -4 },
              { 50809, 10, -4 },
              { 66314, 10, -4 },
              { -23589, 10, -4 },
              { 63844, 10, -4 },
              { -437, 10, -3 },
              { -19, 10, -2 },
              { -59587, 10, -4 },
              { -18006, 10, -4 },
              { -15535, 10, -4 },
              { 31154, 10, -4 },
              { 26719, 10, -4 },
              { 80187, 10, -4 },
              { -60333, 10, -4 },
              { -61867, 10, -4 },
              { -61748, 10, -4 },
              { -62598, 10, -4 },
              { -62854, 10, -4 },
              { -63121, 10, -4 },
              { -42664, 10, -4 },
              { -38576, 10, -4 },
              { 48595, 10, -4 },
              { 20641, 10, -4 },
              { 71748, 10, -4 },
              { -153, 10, -4 },
              { 3674, 10, -4 },
              { -24236, 10, -4 },
              { -19434, 10, -4 },
              { 21845, 10, -4 },
              { 29991, 10, -4 },
              { 39198, 10, -4 },
              { 26569, 10, -4 },
              { 31186, 10, -4 },
              { 1633, 10, -3 },
              { 86995, 10, -4 },
              { 80588, 10, -4 },
              { 83695, 10, -4 },
              { -59736, 10, -4 },
              { -62487, 10, -4 },
              { -62259, 10, -4 },
              { -6379, 10, -3 }
            },
            y {
              { -16483, 10, -4 },
              { -1705, 10, -3 },
              { 18164, 10, -4 },
              { -4908, 10, -4 },
              { 13108, 10, -4 },
              { 3663, 10, -4 },
              { -4836, 10, -4 },
              { 8571, 10, -4 },
              { -15056, 10, -4 },
              { -7816, 10, -4 },
              { -9514, 10, -4 },
              { -19217, 10, -4 },
              { -14187, 10, -4 },
              { 3726, 10, -4 },
              { -13642, 10, -4 },
              { -9907, 10, -4 },
              { -2264, 10, -4 },
              { -16281, 10, -4 },
              { -262, 10, -4 },
              { -5177, 10, -4 },
              { -19195, 10, -4 },
              { 28213, 10, -4 },
              { 17999, 10, -4 },
              { 8676, 10, -4 },
              { 84, 10, -2 },
              { 21965, 10, -4 },
              { 16923, 10, -4 },
              { 26389, 10, -4 },
              { -20448, 10, -4 },
              { -17911, 10, -4 },
              { -29976, 10, -4 },
              { -13736, 10, -4 },
              { -24826, 10, -4 },
              { 125, 10, -3 },
              { -17107, 10, -4 },
              { 4355, 10, -4 },
              { -21013, 10, -4 },
              { -816, 10, -4 },
              { -26056, 10, -4 },
              { 33495, 10, -4 },
              { 23686, 10, -4 },
              { 35625, 10, -4 },
              { 28047, 10, -4 },
              { 11362, 10, -4 },
              { 14977, 10, -4 },
              { 4757, 10, -4 },
              { 19611, 10, -4 },
              { 5545, 10, -4 },
              { 485, 10, -3 },
              { 29076, 10, -4 },
              { 19857, 10, -4 },
              { 36915, 10, -4 }
            },
            z {
              { -6186, 10, -4 },
              { 13902, 10, -4 },
              { 4333, 10, -4 },
              { -473, 10, -3 },
              { -192, 10, -4 },
              { -9837, 10, -4 },
              { 2012, 10, -4 },
              { 1969, 10, -4 },
              { 5581, 10, -4 },
              { -51, 10, -2 },
              { 4422, 10, -4 },
              { 6277, 10, -4 },
              { -312, 10, -4 },
              { -2415, 10, -4 },
              { -5832, 10, -4 },
              { -2575, 10, -4 },
              { -15043, 10, -4 },
              { 4478, 10, -4 },
              { 3081, 10, -4 },
              { -15411, 10, -4 },
              { 4113, 10, -4 },
              { -5629, 10, -4 },
              { 1675, 10, -3 },
              { -4806, 10, -4 },
              { 1387, 10, -3 },
              { 11228, 10, -4 },
              { -12015, 10, -4 },
              { -1934, 10, -4 },
              { -2613, 10, -4 },
              { 14809, 10, -4 },
              { 8274, 10, -4 },
              { 14549, 10, -4 },
              { -406, 10, -4 },
              { -12121, 10, -4 },
              { -4404, 10, -4 },
              { -22565, 10, -4 },
              { 12437, 10, -4 },
              { -23172, 10, -4 },
              { 11575, 10, -4 },
              { -3303, 10, -4 },
              { -15535, 10, -4 },
              { -6114, 10, -4 },
              { 21124, 10, -4 },
              { 24239, 10, -4 },
              { 15111, 10, -4 },
              { 2817, 10, -4 },
              { -439, 10, -3 },
              { -14691, 10, -4 },
              { 24101, 10, -4 },
              { 1941, 10, -3 },
              { -22448, 10, -4 },
              { -4228, 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 "0429D6D000000001"
              },
              {
                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 { 1110686, 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 { 45673, 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 17749108868609225909",
                  "10066227 112 18413669101862284277",
                  "100830 39 18411702080404072393",
                  "10554248 39 15410903976621159404",
                  "10577160 183 16056595405136259270",
                  "10670039 82 16988566775682257969",
                  "10674148 151 18260829320129360648",
                  "11089746 13 18202560687776147319",
                  "11135609 149 13541087584579465436",
                  "11456790 92 18259699000537647136",
                  "11991303 11 16916776440437696511",
                  "12422481 6 17676205754450958109",
                  "12664476 115 18342739637552468641",
                  "13167372 99 18413109463492211082",
                  "14461889 52 8574423197952740676",
                  "14849402 71 18041570259620082068",
                  "14856354 85 16443072720561763675",
                  "14933364 13 18409168822208009182",
                  "15021287 119 16515409586147052879",
                  "15142383 8 18202562870094150864",
                  "15183329 4 17060617797998086293",
                  "15604295 49 17916859249121148024",
                  "17093844 174 14923940151109513839",
                  "17780758 139 13118002176764635159",
                  "18608769 82 18113333115863921812",
                  "19377110 9 13984655923788455823",
                  "19958102 18 12679458677770028117",
                  "21033648 29 18338785827892989426",
                  "21054139 6 10952048944445453853",
                  "21623969 137 11746934274249491001",
                  "22122407 14 18341342179157876577",
                  "22393880 68 12247679332366907547",
                  "23522609 53 17677352583316865180",
                  "23569914 2 17412131687148140137",
                  "2838139 119 17775565338861390545",
                  "350125 39 18408884031843574292",
                  "4073 2 18041002872949775522",
                  "4098825 35 18335984259375681032",
                  "4144715 1 18339654407630218267",
                  "4169191 19 18411136909762590343",
                  "4340502 62 11891329859776923546",
                  "4938544 92 15719386189162744533",
                  "5104073 3 17968084343905429074",
                  "58083652 198 15285646538290495831",
                  "6086070 43 17203036478487417249",
                  "6328613 192 18410576192822936449",
                  "7226269 152 18340488877120979089",
                  "999808 66 11602819099316895809"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54456, 10, -2 },
                  { 2191, 10, -2 },
                  { 269, 10, -2 },
                  { 126, 10, -2 },
                  { 17, 10, -2 },
                  { 119, 10, -2 },
                  { 2, 10, -2 },
                  { 935, 10, -2 },
                  { 43, 10, -2 },
                  { -204, 10, -2 },
                  { 34, 10, -2 },
                  { -105, 10, -2 },
                  { 22, 10, -2 },
                  { 2, 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 { 1163345, 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 { 301, 10, 0 }
              }
            }
          }
        },
        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,
              69,
              83,
              27,
              39,
              85,
              80,
              117,
              51,
              44,
              62,
              72,
              36,
              18,
              43,
              109,
              65,
              28,
              15,
              99,
              98,
              68,
              32,
              59,
              114,
              91,
              17,
              24,
              76,
              5,
              87,
              89,
              94,
              30,
              21,
              57,
              10,
              107,
              104,
              6,
              64,
              73,
              100,
              13,
              67,
              60,
              61,
              22,
              111,
              48,
              96,
              78,
              101,
              11,
              74,
              118,
              53,
              45,
              92,
              71,
              35,
              8,
              20,
              46,
              7,
              95,
              112,
              58,
              106,
              84,
              119,
              79,
              77,
              4,
              97,
              49,
              34,
              19,
              103,
              52,
              54,
              90,
              26,
              102,
              9,
              2,
              14,
              25,
              86,
              16,
              41,
              105,
              81,
              23,
              110,
              66,
              31,
              116,
              55,
              115,
              82,
              29,
              50,
              47,
              33,
              42,
              75,
              40,
              12,
              88,
              70,
              38,
              113,
              56,
              93,
              3,
              37,
              63,
              108
            }
          }
        }
      }
    },
    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 -0.36",
          "10 0.12",
          "11 0.54",
          "12 0.28",
          "13 -0.15",
          "14 0.17",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.17",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.37",
          "23 0.37",
          "24 0.14",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "28 -0.15",
          "3 -0.84",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.62",
          "7 0.09",
          "8 0.41",
          "9 0.14"
        }
      },
      {
        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 { 8, 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 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 10 15 17 18 20 21 rings",
          "6 5 7 8 13 14 16 rings",
          "6 6 19 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 9
    }
  }
}