PC-Compounds ::= {
  {
    id {
      id cid 52302347
    },
    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
      },
      element {
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        21,
        22,
        12,
        13,
        9,
        10,
        11,
        11,
        18,
        36,
        16,
        19,
        41,
        20,
        22,
        23,
        24,
        23,
        25,
        12,
        27,
        28,
        13,
        29,
        30,
        14,
        31,
        32,
        33,
        34,
        15,
        35,
        16,
        17,
        37,
        38,
        18,
        39,
        40,
        20,
        42,
        43,
        21,
        44,
        23,
        26,
        45,
        26,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 40582, 10, -4 },
              { -69289, 10, -4 },
              { -49011, 10, -4 },
              { -4144, 10, -3 },
              { 1499, 10, -4 },
              { 32317, 10, -4 },
              { 52722, 10, -4 },
              { 60902, 10, -4 },
              { -55335, 10, -4 },
              { -57004, 10, -4 },
              { -39928, 10, -4 },
              { -60616, 10, -4 },
              { -62186, 10, -4 },
              { -29535, 10, -4 },
              { -20813, 10, -4 },
              { -9542, 10, -4 },
              { -22625, 10, -4 },
              { -33194, 10, -4 },
              { 12223, 10, -4 },
              { 23733, 10, -4 },
              { 26596, 10, -4 },
              { 41584, 10, -4 },
              { 52335, 10, -4 },
              { 62887, 10, -4 },
              { 70816, 10, -4 },
              { 72323, 10, -4 },
              { -48198, 10, -4 },
              { -63651, 10, -4 },
              { -51225, 10, -4 },
              { -65444, 10, -4 },
              { -52421, 10, -4 },
              { -66346, 10, -4 },
              { -69088, 10, -4 },
              { -54, 10, -1 },
              { -28123, 10, -4 },
              { -49163, 10, -4 },
              { -5923, 10, -4 },
              { -13395, 10, -4 },
              { -15965, 10, -4 },
              { -35369, 10, -4 },
              { 5074, 10, -4 },
              { 8493, 10, -4 },
              { 16044, 10, -4 },
              { 21336, 10, -4 },
              { 63251, 10, -4 },
              { 77749, 10, -4 },
              { 80375, 10, -4 }
            },
            y {
              { -1868, 10, -3 },
              { -2381, 10, -3 },
              { -4383, 10, -4 },
              { 16538, 10, -4 },
              { 8605, 10, -4 },
              { 4445, 10, -4 },
              { 7365, 10, -4 },
              { -14161, 10, -4 },
              { -7738, 10, -4 },
              { -75, 10, -2 },
              { 6229, 10, -4 },
              { -22033, 10, -4 },
              { -2181, 10, -3 },
              { 6228, 10, -4 },
              { 17071, 10, -4 },
              { 17363, 10, -4 },
              { 27641, 10, -4 },
              { 271, 10, -2 },
              { 9098, 10, -4 },
              { 177, 10, -4 },
              { -12109, 10, -4 },
              { -4699, 10, -4 },
              { -3779, 10, -4 },
              { 7891, 10, -4 },
              { -12975, 10, -4 },
              { -2075, 10, -4 },
              { -6828, 10, -4 },
              { -815, 10, -4 },
              { -6398, 10, -4 },
              { -507, 10, -4 },
              { -29302, 10, -4 },
              { -24183, 10, -4 },
              { -23789, 10, -4 },
              { -29075, 10, -4 },
              { -2108, 10, -4 },
              { 16509, 10, -4 },
              { 27663, 10, -4 },
              { 14351, 10, -4 },
              { 36211, 10, -4 },
              { 34846, 10, -4 },
              { 11652, 10, -4 },
              { 6024, 10, -4 },
              { 19335, 10, -4 },
              { -17402, 10, -4 },
              { 16846, 10, -4 },
              { -21308, 10, -4 },
              { -1389, 10, -4 }
            },
            z {
              { -15899, 10, -4 },
              { 5332, 10, -4 },
              { 4173, 10, -4 },
              { 11874, 10, -4 },
              { -1179, 10, -3 },
              { -7824, 10, -4 },
              { 11145, 10, -4 },
              { 4039, 10, -4 },
              { 16978, 10, -4 },
              { -7757, 10, -4 },
              { 3448, 10, -4 },
              { 16527, 10, -4 },
              { -6888, 10, -4 },
              { -5745, 10, -4 },
              { -6005, 10, -4 },
              { -1576, 10, -3 },
              { 2864, 10, -4 },
              { 11839, 10, -4 },
              { -21595, 10, -4 },
              { -17769, 10, -4 },
              { -23339, 10, -4 },
              { -6, 10, -1 },
              { 3594, 10, -4 },
              { 20001, 10, -4 },
              { 13114, 10, -4 },
              { 21442, 10, -4 },
              { 2525, 10, -3 },
              { 18778, 10, -4 },
              { -16998, 10, -4 },
              { -8213, 10, -4 },
              { 15976, 10, -4 },
              { 25603, 10, -4 },
              { -1515, 10, -3 },
              { -7581, 10, -4 },
              { -12567, 10, -4 },
              { 18514, 10, -4 },
              { -16934, 10, -4 },
              { -25592, 10, -4 },
              { 2892, 10, -4 },
              { 19062, 10, -4 },
              { -2731, 10, -4 },
              { -31446, 10, -4 },
              { -22611, 10, -4 },
              { -31159, 10, -4 },
              { 26113, 10, -4 },
              { 1352, 10, -3 },
              { 28632, 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 "031E120B00000001"
              },
              {
                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 { 659262, 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 { 609, 10, -1 }
              },
              {
                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 17704346671989662148",
                  "10378564 45 11386367054377145454",
                  "10721379 63 12391253595213921332",
                  "11088757 655 18199181966191468055",
                  "11135609 201 15410884176415463950",
                  "11374522 79 17603873329872552611",
                  "11399510 152 17774726350769226234",
                  "12218070 45 17059485391685764167",
                  "12390115 104 9439404606426654949",
                  "12523318 42 18271813385013383373",
                  "12596602 18 18335698321912184464",
                  "13782708 43 18335421215006695874",
                  "13828863 39 14692576511666209877",
                  "14150022 121 14763767763645435735",
                  "14428016 204 13254807815649666579",
                  "14848178 5 18260839206637602487",
                  "15052358 14 12035443934828476140",
                  "15188451 53 18260265252550778621",
                  "15320295 40 18114168774993039223",
                  "15338160 23 14404893743939722949",
                  "15519825 34 18262226807428720482",
                  "1768 23 15769770304119690000",
                  "19377110 9 18060137669364891652",
                  "20028762 73 17676204650671275730",
                  "21315759 148 18059580127049303454",
                  "21315763 87 18131080332979710983",
                  "21315764 119 10665227025677644746",
                  "21458453 9 17701810197026735530",
                  "21585480 29 17560517417093458151",
                  "21623969 137 17560798823418561512",
                  "21756936 100 12391506503792972405",
                  "23389318 12 16732989735092505638",
                  "312425 54 18268437827811376585",
                  "3383291 50 18261679263608152523",
                  "392239 28 17917988421074806925",
                  "397830 11 17847063268062816822",
                  "406291 66 17603585248444908131",
                  "4258327 124 12751240247740752417",
                  "4339292 15 14924489842962752874",
                  "4408954 87 17917427678508957495",
                  "444735 79 18202560709124383446",
                  "50009960 94 17983009248850905863",
                  "5104073 3 17845660222464119074",
                  "5364581 5 17917711305548625889",
                  "57035037 87 15769783408687194817",
                  "5718773 13 17676202489563805142",
                  "57724786 102 14261078623427129788",
                  "5911458 16 13686300209723930658",
                  "59682541 52 12757142485639004858",
                  "6712543 237 18117548544782049170",
                  "96874 4 17240475923018215218",
                  "9689198 14 12967136054974545804"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50316, 10, -2 },
                  { 2218, 10, -2 },
                  { 266, 10, -2 },
                  { 233, 10, -2 },
                  { 8, 10, 0 },
                  { 45, 10, -2 },
                  { -7, 10, -2 },
                  { -1227, 10, -2 },
                  { 1563, 10, -2 },
                  { -435, 10, -2 },
                  { 24, 10, -2 },
                  { 231, 10, -2 },
                  { -27, 10, -2 },
                  { 176, 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 { 1067544, 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 { 2823, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              295,
              279,
              180,
              71,
              233,
              224,
              273,
              260,
              33,
              59,
              149,
              170,
              128,
              286,
              50,
              136,
              211,
              82,
              55,
              285,
              174,
              52,
              219,
              16,
              259,
              100,
              210,
              196,
              193,
              67,
              290,
              277,
              230,
              244,
              160,
              229,
              278,
              24,
              212,
              157,
              271,
              162,
              133,
              143,
              11,
              31,
              232,
              173,
              57,
              116,
              299,
              8,
              227,
              83,
              206,
              254,
              54,
              199,
              237,
              113,
              85,
              176,
              138,
              122,
              73,
              207,
              99,
              30,
              266,
              270,
              197,
              62,
              234,
              25,
              61,
              94,
              189,
              220,
              18,
              60,
              216,
              135,
              64,
              242,
              80,
              190,
              274,
              36,
              225,
              166,
              221,
              171,
              86,
              192,
              119,
              102,
              263,
              153,
              68,
              37,
              228,
              112,
              39,
              214,
              79,
              281,
              182,
              247,
              21,
              51,
              240,
              184,
              243,
              297,
              298,
              4,
              251,
              115,
              200,
              249,
              239,
              198,
              110,
              45,
              120,
              137,
              167,
              204,
              108,
              32,
              6,
              208,
              187,
              178,
              148,
              236,
              141,
              3,
              151,
              69,
              288,
              126,
              40,
              195,
              109,
              118,
              154,
              246,
              76,
              261,
              267,
              181,
              20,
              296,
              294,
              93,
              22,
              269,
              87,
              282,
              283,
              262,
              88,
              165,
              111,
              161,
              101,
              95,
              150,
              121,
              287,
              46,
              186,
              280,
              241,
              38,
              58,
              47,
              276,
              65,
              217,
              209,
              105,
              127,
              201,
              218,
              145,
              194,
              152,
              255,
              29,
              203,
              129,
              252,
              56,
              75,
              139,
              53,
              284,
              146,
              142,
              191,
              77,
              70,
              265,
              250,
              28,
              17,
              132,
              238,
              168,
              163,
              147,
              231,
              272,
              26,
              98,
              42,
              275,
              124,
              5,
              291,
              66,
              106,
              268,
              140,
              81,
              63,
              144,
              130,
              257,
              245,
              175,
              84,
              223,
              179,
              156,
              131,
              10,
              158,
              188,
              43,
              226,
              183,
              114,
              49,
              185,
              293,
              300,
              253,
              92,
              205,
              91,
              48,
              96,
              23,
              97,
              13,
              215,
              19,
              258,
              107,
              125,
              289,
              248,
              177,
              117,
              104,
              34,
              292,
              103,
              41,
              12,
              155,
              222,
              213,
              90,
              7,
              159,
              172,
              169,
              35,
              123,
              256,
              78,
              14,
              27,
              134,
              264,
              164,
              89,
              72,
              15,
              202,
              44,
              74,
              2,
              9,
              235
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.08",
          "10 0.37",
          "11 0.46",
          "12 0.28",
          "13 0.28",
          "14 -0.15",
          "15 -0.14",
          "16 0.41",
          "17 -0.15",
          "18 0.21",
          "19 0.45",
          "2 -0.56",
          "20 0.05",
          "21 -0.11",
          "22 0.33",
          "23 0.67",
          "24 0.16",
          "25 0.16",
          "26 -0.15",
          "3 -0.84",
          "35 0.15",
          "36 0.46",
          "39 0.15",
          "4 -0.18",
          "40 0.15",
          "41 0.36",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.9",
          "6 -0.57",
          "7 -0.62",
          "8 -0.62",
          "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 { 72, 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 {
          "12",
          "1 2 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 3 4 11 cation",
          "3 7 8 23 cation",
          "5 1 6 20 21 22 rings",
          "6 2 3 9 10 12 13 rings",
          "6 4 11 14 15 17 18 rings",
          "6 7 8 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}