PC-Compounds ::= {
  {
    id {
      id cid 50914305
    },
    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,
        72,
        73,
        74,
        75
      },
      element {
        cl,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        23,
        18,
        19,
        8,
        9,
        14,
        12,
        15,
        55,
        13,
        18,
        20,
        19,
        21,
        56,
        10,
        12,
        37,
        13,
        16,
        17,
        11,
        38,
        39,
        15,
        19,
        40,
        41,
        42,
        43,
        44,
        18,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        23,
        24,
        22,
        26,
        57,
        25,
        58,
        59,
        27,
        28,
        60,
        29,
        30,
        61,
        31,
        32,
        33,
        62,
        33,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        34,
        70,
        35,
        71,
        72,
        36,
        73,
        36,
        74,
        75
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 12,
        bottom 10,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 15,
        bottom 19,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 7,
        top 26,
        bottom 22,
        below 57,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { -35941, 10, -4 },
              { -35661, 10, -4 },
              { 29714, 10, -4 },
              { -20413, 10, -4 },
              { 2965, 10, -4 },
              { -45188, 10, -4 },
              { 34625, 10, -4 },
              { -8086, 10, -4 },
              { -30541, 10, -4 },
              { 3706, 10, -4 },
              { 16451, 10, -4 },
              { -9448, 10, -4 },
              { -44935, 10, -4 },
              { -25881, 10, -4 },
              { 14212, 10, -4 },
              { -27363, 10, -4 },
              { -30585, 10, -4 },
              { -35881, 10, -4 },
              { 2749, 10, -3 },
              { -55447, 10, -4 },
              { 45919, 10, -4 },
              { 58769, 10, -4 },
              { -52314, 10, -4 },
              { -68781, 10, -4 },
              { 71286, 10, -4 },
              { 46821, 10, -4 },
              { -62515, 10, -4 },
              { -78983, 10, -4 },
              { 83344, 10, -4 },
              { 69406, 10, -4 },
              { 39523, 10, -4 },
              { 54952, 10, -4 },
              { -75851, 10, -4 },
              { 40357, 10, -4 },
              { 55786, 10, -4 },
              { 48488, 10, -4 },
              { -5605, 10, -4 },
              { 1817, 10, -4 },
              { 5177, 10, -4 },
              { 19291, 10, -4 },
              { -11543, 10, -4 },
              { -1731, 10, -3 },
              { -5162, 10, -3 },
              { -49067, 10, -4 },
              { -18295, 10, -4 },
              { -31108, 10, -4 },
              { 23249, 10, -4 },
              { 12458, 10, -4 },
              { -27545, 10, -4 },
              { -34678, 10, -4 },
              { -17471, 10, -4 },
              { -37972, 10, -4 },
              { -33744, 10, -4 },
              { -211, 10, -2 },
              { 1755, 10, -4 },
              { 3207, 10, -3 },
              { 43973, 10, -4 },
              { 56856, 10, -4 },
              { 60897, 10, -4 },
              { -71412, 10, -4 },
              { 73621, 10, -4 },
              { -60245, 10, -4 },
              { -89366, 10, -4 },
              { 81809, 10, -4 },
              { 85116, 10, -4 },
              { 92426, 10, -4 },
              { 66293, 10, -4 },
              { 78748, 10, -4 },
              { 61896, 10, -4 },
              { 33139, 10, -4 },
              { 60629, 10, -4 },
              { -83795, 10, -4 },
              { 34669, 10, -4 },
              { 62076, 10, -4 },
              { 49127, 10, -4 }
            },
            y {
              { -26673, 10, -4 },
              { 2, 10, -4 },
              { 17994, 10, -4 },
              { 12222, 10, -4 },
              { 41525, 10, -4 },
              { 2033, 10, -4 },
              { 5351, 10, -4 },
              { 19564, 10, -4 },
              { 12504, 10, -4 },
              { 12605, 10, -4 },
              { 20914, 10, -4 },
              { 34044, 10, -4 },
              { 10666, 10, -4 },
              { 15605, 10, -4 },
              { 35371, 10, -4 },
              { 565, 10, -4 },
              { 25411, 10, -4 },
              { 4829, 10, -4 },
              { 14705, 10, -4 },
              { -7918, 10, -4 },
              { -1909, 10, -4 },
              { 6495, 10, -4 },
              { -2131, 10, -3 },
              { -3945, 10, -4 },
              { 654, 10, -4 },
              { -15588, 10, -4 },
              { -30729, 10, -4 },
              { -13363, 10, -4 },
              { 9702, 10, -4 },
              { -1024, 10, -4 },
              { -26257, 10, -4 },
              { -1752, 10, -3 },
              { -26756, 10, -4 },
              { -38858, 10, -4 },
              { -3012, 10, -3 },
              { -4079, 10, -3 },
              { 19393, 10, -4 },
              { 11028, 10, -4 },
              { 2605, 10, -4 },
              { 21068, 10, -4 },
              { 34862, 10, -4 },
              { 39559, 10, -4 },
              { 6626, 10, -4 },
              { 20323, 10, -4 },
              { 1547, 10, -3 },
              { 25247, 10, -4 },
              { 41256, 10, -4 },
              { 3595, 10, -3 },
              { -893, 10, -3 },
              { -197, 10, -4 },
              { 1553, 10, -4 },
              { 24453, 10, -4 },
              { 34118, 10, -4 },
              { 27562, 10, -4 },
              { 51091, 10, -4 },
              { 3677, 10, -4 },
              { -3273, 10, -4 },
              { 16368, 10, -4 },
              { 872, 10, -3 },
              { 6458, 10, -4 },
              { -918, 10, -3 },
              { -41205, 10, -4 },
              { -10268, 10, -4 },
              { 19726, 10, -4 },
              { 10705, 10, -4 },
              { 5537, 10, -4 },
              { 8369, 10, -4 },
              { -4223, 10, -4 },
              { -8649, 10, -4 },
              { -24876, 10, -4 },
              { -9494, 10, -4 },
              { -34088, 10, -4 },
              { -47163, 10, -4 },
              { -31619, 10, -4 },
              { -50597, 10, -4 }
            },
            z {
              { 6852, 10, -4 },
              { 23282, 10, -4 },
              { 17328, 10, -4 },
              { -4901, 10, -4 },
              { -4818, 10, -4 },
              { 1806, 10, -4 },
              { -1594, 10, -4 },
              { -755, 10, -3 },
              { -157, 10, -2 },
              { -661, 10, -4 },
              { -2291, 10, -4 },
              { -2689, 10, -4 },
              { -10016, 10, -4 },
              { 8184, 10, -4 },
              { 2238, 10, -4 },
              { -24963, 10, -4 },
              { -24175, 10, -4 },
              { 11967, 10, -4 },
              { 5705, 10, -4 },
              { 3259, 10, -4 },
              { 3754, 10, -4 },
              { 2314, 10, -4 },
              { 558, 10, -3 },
              { 2273, 10, -4 },
              { 9195, 10, -4 },
              { -2677, 10, -4 },
              { 6916, 10, -4 },
              { 3608, 10, -4 },
              { 6493, 10, -4 },
              { 24279, 10, -4 },
              { 2566, 10, -4 },
              { -13844, 10, -4 },
              { 5929, 10, -4 },
              { -3358, 10, -4 },
              { -19768, 10, -4 },
              { -14525, 10, -4 },
              { -18231, 10, -4 },
              { 10031, 10, -4 },
              { -4958, 10, -4 },
              { -12906, 10, -4 },
              { 8034, 10, -4 },
              { -7816, 10, -4 },
              { -1772, 10, -3 },
              { -6804, 10, -4 },
              { 1609, 10, -3 },
              { 8483, 10, -4 },
              { 251, 10, -4 },
              { 1306, 10, -3 },
              { -19492, 10, -4 },
              { -33092, 10, -4 },
              { -29579, 10, -4 },
              { -32248, 10, -4 },
              { -18358, 10, -4 },
              { -29163, 10, -4 },
              { -1499, 10, -4 },
              { -11288, 10, -4 },
              { 14461, 10, -4 },
              { 6776, 10, -4 },
              { -8216, 10, -4 },
              { 532, 10, -4 },
              { 4972, 10, -4 },
              { 8726, 10, -4 },
              { 2855, 10, -4 },
              { 10636, 10, -4 },
              { -4268, 10, -4 },
              { 10981, 10, -4 },
              { 28971, 10, -4 },
              { 29024, 10, -4 },
              { 2655, 10, -3 },
              { 11252, 10, -4 },
              { -18416, 10, -4 },
              { 6971, 10, -4 },
              { 719, 10, -4 },
              { -28496, 10, -4 },
              { -19146, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "0308E40100000001"
              },
              {
                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 { 1116858, 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 { 60896, 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 {
                  "10169797 241 17987794091674225158",
                  "10669705 251 18337954605191997114",
                  "10677351 27 18118431576788413683",
                  "10928967 22 17987511503736066918",
                  "11135609 12 18409444825433217220",
                  "117089 54 18341062812941932550",
                  "11828532 37 17605284067172264091",
                  "11963148 33 18335691742328560362",
                  "12422481 6 17130990854270090796",
                  "1361 87 18051700940941736542",
                  "13782708 43 18259705627476972797",
                  "13811026 1 18410006602860534278",
                  "14556957 393 14418127388355604279",
                  "15064986 96 17560530499726618309",
                  "15082195 135 10665490946975505677",
                  "15352257 5 18409168826666500283",
                  "15510800 12 18410851028255019598",
                  "15776043 110 17418378008145933465",
                  "18608769 82 18335698381672383090",
                  "19301679 30 18342741775824293460",
                  "20715895 44 8790878563139775846",
                  "21623969 137 18411416198933028970",
                  "22149856 69 18272098162751425376",
                  "22889206 1 17626661961934967433",
                  "24771750 20 18045507667216624292",
                  "404807 14 18337681802534504627",
                  "4435113 14 18199757946648261302",
                  "613672 6 18266440062887660500",
                  "6371009 1 11314306140466589692",
                  "6698420 124 17837491847951887481",
                  "7970288 3 18411142432916303487",
                  "86090 222 18334576841368414738",
                  "9831232 110 18334577953849054191"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 71107, 10, -2 },
                  { 2272, 10, -2 },
                  { 496, 10, -2 },
                  { 184, 10, -2 },
                  { 291, 10, -2 },
                  { 13, 10, -1 },
                  { 42, 10, -2 },
                  { 1792, 10, -2 },
                  { -593, 10, -2 },
                  { 173, 10, -2 },
                  { 143, 10, -2 },
                  { 67, 10, -2 },
                  { 0, 10, 0 },
                  { 481, 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 { 1489452, 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 { 4007, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              65,
              189,
              214,
              47,
              50,
              24,
              224,
              125,
              59,
              46,
              36,
              237,
              212,
              259,
              42,
              230,
              146,
              150,
              137,
              113,
              240,
              109,
              255,
              33,
              159,
              180,
              126,
              193,
              222,
              205,
              122,
              209,
              251,
              231,
              51,
              40,
              190,
              218,
              239,
              158,
              191,
              257,
              217,
              204,
              216,
              183,
              174,
              261,
              103,
              163,
              95,
              187,
              128,
              60,
              119,
              233,
              256,
              67,
              236,
              228,
              35,
              38,
              19,
              249,
              93,
              223,
              203,
              138,
              56,
              192,
              63,
              244,
              241,
              143,
              144,
              247,
              89,
              75,
              208,
              45,
              170,
              136,
              28,
              97,
              142,
              83,
              70,
              151,
              215,
              206,
              139,
              66,
              148,
              53,
              226,
              185,
              248,
              161,
              117,
              149,
              198,
              242,
              262,
              199,
              25,
              220,
              234,
              43,
              195,
              90,
              55,
              96,
              41,
              62,
              87,
              169,
              172,
              166,
              82,
              104,
              37,
              197,
              202,
              124,
              186,
              8,
              108,
              165,
              72,
              123,
              58,
              176,
              168,
              132,
              6,
              112,
              120,
              127,
              84,
              145,
              64,
              101,
              164,
              31,
              121,
              194,
              52,
              131,
              32,
              74,
              3,
              253,
              238,
              78,
              16,
              116,
              221,
              207,
              68,
              153,
              260,
              20,
              73,
              232,
              177,
              79,
              7,
              94,
              69,
              57,
              213,
              26,
              254,
              140,
              134,
              227,
              250,
              258,
              11,
              235,
              182,
              114,
              225,
              17,
              4,
              100,
              107,
              179,
              157,
              243,
              246,
              171,
              229,
              152,
              167,
              173,
              160,
              91,
              147,
              81,
              14,
              162,
              54,
              263,
              15,
              155,
              118,
              2,
              156,
              77,
              39,
              135,
              210,
              133,
              219,
              129,
              106,
              22,
              196,
              13,
              245,
              5,
              76,
              99,
              80,
              111,
              88,
              154,
              98,
              61,
              110,
              211,
              175,
              49,
              130,
              102,
              85,
              92,
              252,
              86,
              188,
              141,
              9,
              181,
              44,
              23,
              34,
              21,
              201,
              105,
              12,
              27,
              18,
              184,
              200,
              178,
              30,
              48,
              115,
              71,
              29,
              10
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.18",
          "11 0.06",
          "12 0.27",
          "13 0.3",
          "14 0.33",
          "15 0.27",
          "18 0.57",
          "19 0.57",
          "2 -0.57",
          "20 0.12",
          "21 0.44",
          "23 0.18",
          "24 -0.15",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "3 -0.57",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.81",
          "5 -0.9",
          "55 0.36",
          "56 0.37",
          "6 -0.48",
          "60 0.15",
          "62 0.15",
          "63 0.15",
          "7 -0.73",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 102, 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 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "1 7 donor",
          "3 25 29 30 hydrophobe",
          "3 9 16 17 hydrophobe",
          "6 20 23 24 27 28 33 rings",
          "6 26 31 32 34 35 36 rings",
          "6 4 6 9 13 14 18 rings",
          "6 5 8 10 11 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}