PC-Compounds ::= {
  {
    id {
      id cid 56593098
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32
      },
      aid2 {
        15,
        31,
        32,
        9,
        10,
        13,
        11,
        12,
        15,
        7,
        8,
        15,
        17,
        18,
        24,
        25,
        11,
        33,
        34,
        12,
        35,
        36,
        37,
        38,
        39,
        40,
        14,
        16,
        17,
        19,
        18,
        41,
        20,
        22,
        21,
        42,
        23,
        43,
        23,
        44,
        45,
        46,
        47,
        48,
        25,
        26,
        49,
        27,
        28,
        29,
        50,
        30,
        51,
        31,
        52,
        31,
        53,
        54,
        55,
        56
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { -11221, 10, -4 },
              { -91591, 10, -4 },
              { 30005, 10, -4 },
              { 3652, 10, -4 },
              { -19601, 10, -4 },
              { 67959, 10, -4 },
              { -31129, 10, -4 },
              { -2009, 10, -3 },
              { 1939, 10, -3 },
              { 25599, 10, -4 },
              { 8043, 10, -4 },
              { 14455, 10, -4 },
              { 42777, 10, -4 },
              { 52253, 10, -4 },
              { -8783, 10, -4 },
              { 45908, 10, -4 },
              { 64892, 10, -4 },
              { 58531, 10, -4 },
              { 49392, 10, -4 },
              { 74302, 10, -4 },
              { 58991, 10, -4 },
              { 62341, 10, -4 },
              { 7146, 10, -3 },
              { -3923, 10, -3 },
              { -32542, 10, -4 },
              { -52693, 10, -4 },
              { -62547, 10, -4 },
              { -55913, 10, -4 },
              { -75618, 10, -4 },
              { -68983, 10, -4 },
              { -78836, 10, -4 },
              { -101171, 10, -4 },
              { 15472, 10, -4 },
              { 23313, 10, -4 },
              { 33929, 10, -4 },
              { 22006, 10, -4 },
              { -108, 10, -4 },
              { 11414, 10, -4 },
              { 18308, 10, -4 },
              { 10655, 10, -4 },
              { 38735, 10, -4 },
              { 39743, 10, -4 },
              { 84145, 10, -4 },
              { 5675, 10, -3 },
              { 61715, 10, -4 },
              { 72606, 10, -4 },
              { 55703, 10, -4 },
              { 7901, 10, -3 },
              { -35874, 10, -4 },
              { -60339, 10, -4 },
              { -48432, 10, -4 },
              { -82781, 10, -4 },
              { -71431, 10, -4 },
              { -110761, 10, -4 },
              { -102573, 10, -4 },
              { -98664, 10, -4 }
            },
            y {
              { 10294, 10, -4 },
              { 8711, 10, -4 },
              { 2033, 10, -4 },
              { -3572, 10, -4 },
              { -3411, 10, -4 },
              { 12925, 10, -4 },
              { 3733, 10, -4 },
              { -16187, 10, -4 },
              { 237, 10, -4 },
              { 6695, 10, -4 },
              { -8447, 10, -4 },
              { -2324, 10, -4 },
              { 5403, 10, -4 },
              { -4388, 10, -4 },
              { 1903, 10, -4 },
              { 18857, 10, -4 },
              { -124, 10, -4 },
              { 22058, 10, -4 },
              { -18094, 10, -4 },
              { -9855, 10, -4 },
              { -27609, 10, -4 },
              { 36403, 10, -4 },
              { -2348, 10, -3 },
              { -4894, 10, -4 },
              { -16958, 10, -4 },
              { -1405, 10, -4 },
              { -11262, 10, -4 },
              { 11849, 10, -4 },
              { -7867, 10, -4 },
              { 15246, 10, -4 },
              { 5387, 10, -4 },
              { -1856, 10, -4 },
              { 10091, 10, -4 },
              { -4479, 10, -4 },
              { 6521, 10, -4 },
              { 17033, 10, -4 },
              { -8319, 10, -4 },
              { -18791, 10, -4 },
              { -12432, 10, -4 },
              { 15, 10, -2 },
              { 2664, 10, -3 },
              { -2163, 10, -3 },
              { -688, 10, -3 },
              { -3819, 10, -3 },
              { 41572, 10, -4 },
              { 37373, 10, -4 },
              { 41354, 10, -4 },
              { -30837, 10, -4 },
              { -26116, 10, -4 },
              { -21655, 10, -4 },
              { 19736, 10, -4 },
              { -16009, 10, -4 },
              { 25583, 10, -4 },
              { 2576, 10, -4 },
              { -6368, 10, -4 },
              { -9292, 10, -4 }
            },
            z {
              { 24842, 10, -4 },
              { -11801, 10, -4 },
              { 4509, 10, -4 },
              { 13174, 10, -4 },
              { 9186, 10, -4 },
              { -925, 10, -3 },
              { 8306, 10, -4 },
              { 4656, 10, -4 },
              { -5505, 10, -4 },
              { 1771, 10, -3 },
              { 25, 10, -4 },
              { 22913, 10, -4 },
              { -116, 10, -4 },
              { -3394, 10, -4 },
              { 16252, 10, -4 },
              { -141, 10, -3 },
              { -7984, 10, -4 },
              { -5982, 10, -4 },
              { -2193, 10, -4 },
              { -11238, 10, -4 },
              { -5518, 10, -4 },
              { -7533, 10, -4 },
              { -10045, 10, -4 },
              { 2139, 10, -4 },
              { -7, 10, -3 },
              { -143, 10, -3 },
              { -1991, 10, -4 },
              { -4354, 10, -4 },
              { -5479, 10, -4 },
              { -7842, 10, -4 },
              { -8405, 10, -4 },
              { -12175, 10, -4 },
              { -8334, 10, -4 },
              { -14597, 10, -4 },
              { 2484, 10, -3 },
              { 16961, 10, -4 },
              { -7243, 10, -4 },
              { 1346, 10, -4 },
              { 24733, 10, -4 },
              { 32445, 10, -4 },
              { 996, 10, -4 },
              { 1355, 10, -4 },
              { -14807, 10, -4 },
              { -457, 10, -3 },
              { 2097, 10, -4 },
              { -1122, 10, -3 },
              { -14692, 10, -4 },
              { -12659, 10, -4 },
              { -4731, 10, -4 },
              { 316, 10, -4 },
              { -4076, 10, -4 },
              { -5705, 10, -4 },
              { -10126, 10, -4 },
              { -15054, 10, -4 },
              { -2294, 10, -4 },
              { -19817, 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 "035F8ACA00000001"
              },
              {
                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 { 1212233, 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 { 55914, 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 12035449432877082427",
                  "106641 1 10665235843551594631",
                  "10670039 82 18340767036510044617",
                  "10835480 77 18336833090942063920",
                  "11135609 127 18340764962125307844",
                  "11181472 205 18189612736306370761",
                  "11297750 10 16845280610340920705",
                  "11386260 185 18335990826702748988",
                  "11607047 141 14779256520371153952",
                  "11719270 70 17561083579592674414",
                  "11973864 48 18334869333880926579",
                  "11991303 11 17917141805991540375",
                  "12082328 90 18342737408638664597",
                  "12133447 93 16805881776297409535",
                  "12664476 115 17675923197248048876",
                  "13177829 20 9007051366369556663",
                  "13668630 136 14477241583456972701",
                  "13673619 4 15769774654763149825",
                  "13782708 43 16128654150093241411",
                  "14068700 675 16845576404685880649",
                  "14400156 188 10951510171960987364",
                  "150020 25 18187086165775242515",
                  "15082195 135 18342740762644853720",
                  "15131766 46 18124029302835398036",
                  "15152005 1 17268926684743110086",
                  "15183329 4 18411702054069617051",
                  "1577012 14 17385432229627131675",
                  "15840311 113 18113900480727388205",
                  "16994733 274 16515674525747969877",
                  "1754911 235 18186795877947497765",
                  "17686467 74 16805038546259799901",
                  "18335252 114 18408600370617902677",
                  "20105231 36 17846213398486271431",
                  "20157964 124 18410580608845609344",
                  "2026 5 16343427198102116087",
                  "20505436 4 17385717015628463603",
                  "20554085 129 16081085987362870144",
                  "21033648 29 16878229774649516120",
                  "21133410 58 18408604739323205918",
                  "21781055 127 15430311400818602664",
                  "21792961 116 18272374153339839387",
                  "21792965 169 18200893819658835140",
                  "22224240 67 13190339059409045401",
                  "22956985 138 16053814659279168566",
                  "23081809 10 17632590335352391728",
                  "23516275 100 17605273076594476228",
                  "23522609 53 17415595157238578912",
                  "23559900 14 18059851817684247970",
                  "23576562 1 18116146861378736709",
                  "3004659 81 18343016671011268890",
                  "3633792 109 18409733950289929570",
                  "4066623 53 18131349709350619432",
                  "4073 2 18041565861747592026",
                  "4098825 35 18410855421848028749",
                  "439807 62 17989488515441299691",
                  "474113 269 18116151070685044370",
                  "4874694 18 18341891918520063826",
                  "5219985 9 16558752312991446217",
                  "5385378 56 15502646092686379104",
                  "5470011 282 18341051899603463341",
                  "5758199 1 15864067668338999953",
                  "59682541 52 18411140221472382634",
                  "6081469 158 18343300353716980245",
                  "6126387 218 10087643698690262055",
                  "6438161 24 17203320104900182995",
                  "6697151 62 16343694478612762075",
                  "9689198 14 17749108885862928699",
                  "9937071 3 12463568513764071909"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61692, 10, -2 },
                  { 2964, 10, -2 },
                  { 242, 10, -2 },
                  { 152, 10, -2 },
                  { 4338, 10, -2 },
                  { 82, 10, -2 },
                  { -96, 10, -2 },
                  { 184, 10, -2 },
                  { 1806, 10, -2 },
                  { -617, 10, -2 },
                  { 82, 10, -2 },
                  { -4, 10, -2 },
                  { 23, 10, -2 },
                  { 64, 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 { 1359192, 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 { 3318, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              45,
              194,
              66,
              166,
              199,
              184,
              161,
              164,
              192,
              197,
              116,
              23,
              175,
              133,
              196,
              24,
              181,
              157,
              198,
              56,
              177,
              139,
              44,
              83,
              16,
              169,
              138,
              179,
              118,
              107,
              201,
              80,
              128,
              143,
              208,
              167,
              213,
              125,
              79,
              168,
              149,
              204,
              85,
              9,
              159,
              207,
              211,
              110,
              123,
              54,
              176,
              11,
              224,
              173,
              115,
              34,
              124,
              180,
              48,
              214,
              78,
              163,
              120,
              77,
              210,
              158,
              37,
              154,
              84,
              191,
              186,
              131,
              19,
              26,
              111,
              203,
              43,
              150,
              129,
              94,
              88,
              172,
              189,
              97,
              174,
              200,
              72,
              49,
              165,
              103,
              71,
              10,
              162,
              32,
              145,
              222,
              96,
              100,
              21,
              221,
              22,
              57,
              114,
              31,
              92,
              64,
              218,
              193,
              205,
              188,
              195,
              122,
              60,
              219,
              35,
              140,
              212,
              209,
              59,
              106,
              108,
              135,
              91,
              39,
              70,
              58,
              99,
              141,
              46,
              206,
              33,
              215,
              119,
              47,
              220,
              87,
              217,
              185,
              30,
              95,
              52,
              51,
              62,
              25,
              75,
              89,
              27,
              117,
              101,
              152,
              15,
              18,
              104,
              68,
              126,
              20,
              190,
              134,
              81,
              132,
              144,
              63,
              121,
              3,
              216,
              42,
              41,
              183,
              74,
              202,
              55,
              65,
              50,
              151,
              156,
              90,
              142,
              98,
              130,
              147,
              76,
              2,
              14,
              187,
              170,
              113,
              182,
              160,
              178,
              29,
              109,
              17,
              69,
              36,
              53,
              38,
              127,
              86,
              146,
              153,
              137,
              223,
              155,
              148,
              73,
              102,
              40,
              12,
              6,
              93,
              61,
              171,
              105,
              28,
              13,
              136,
              4,
              67,
              112,
              7,
              82,
              5,
              8
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.57",
          "10 0.37",
          "11 0.3",
          "12 0.3",
          "13 0.1",
          "15 0.64",
          "16 -0.15",
          "17 0.31",
          "18 0.17",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.14",
          "23 -0.15",
          "24 0.23",
          "25 0.14",
          "26 0.05",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.84",
          "30 -0.15",
          "31 0.08",
          "32 0.28",
          "4 -0.66",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.83",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.62",
          "7 -0.71",
          "8 -0.71",
          "9 0.37"
        }
      },
      {
        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 { 62, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 5 7 8 24 25 rings",
          "6 14 17 19 20 21 23 rings",
          "6 26 27 28 29 30 31 rings",
          "6 3 4 9 10 11 12 rings",
          "6 6 13 14 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}