PC-Compounds ::= {
  {
    id {
      id cid 68740433
    },
    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,
        76,
        77,
        78,
        79,
        80,
        81
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        31,
        32,
        23,
        35,
        81,
        35,
        8,
        22,
        23,
        23,
        24,
        66,
        9,
        10,
        11,
        36,
        14,
        15,
        37,
        12,
        38,
        39,
        13,
        40,
        41,
        17,
        42,
        43,
        16,
        44,
        45,
        16,
        46,
        47,
        18,
        48,
        49,
        19,
        50,
        51,
        52,
        53,
        20,
        54,
        55,
        21,
        56,
        57,
        21,
        58,
        59,
        22,
        60,
        61,
        62,
        63,
        64,
        65,
        25,
        67,
        68,
        26,
        69,
        70,
        27,
        28,
        29,
        71,
        30,
        72,
        31,
        73,
        31,
        74,
        33,
        34,
        35,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        double,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { -35915, 10, -4 },
              { 41023, 10, -4 },
              { -2911, 10, -3 },
              { -29123, 10, -4 },
              { 29216, 10, -4 },
              { 1818, 10, -3 },
              { -17198, 10, -4 },
              { 40787, 10, -4 },
              { -28845, 10, -4 },
              { -18462, 10, -4 },
              { -3805, 10, -4 },
              { -42365, 10, -4 },
              { -31999, 10, -4 },
              { 4764, 10, -3 },
              { 50492, 10, -4 },
              { -43549, 10, -4 },
              { -366, 10, -4 },
              { 60224, 10, -4 },
              { 63083, 10, -4 },
              { 13189, 10, -4 },
              { 69875, 10, -4 },
              { 16508, 10, -4 },
              { 30329, 10, -4 },
              { 17255, 10, -4 },
              { 15312, 10, -4 },
              { 2605, 10, -4 },
              { 268, 10, -3 },
              { -9221, 10, -4 },
              { -907, 10, -3 },
              { -20971, 10, -4 },
              { -20896, 10, -4 },
              { -42897, 10, -4 },
              { -45482, 10, -4 },
              { -56089, 10, -4 },
              { -33034, 10, -4 },
              { -17666, 10, -4 },
              { 37585, 10, -4 },
              { -28393, 10, -4 },
              { -28211, 10, -4 },
              { -17178, 10, -4 },
              { -10494, 10, -4 },
              { 4145, 10, -4 },
              { -3904, 10, -4 },
              { -50415, 10, -4 },
              { -43679, 10, -4 },
              { -32709, 10, -4 },
              { -32789, 10, -4 },
              { 40684, 10, -4 },
              { 50482, 10, -4 },
              { 53589, 10, -4 },
              { 45577, 10, -4 },
              { -53065, 10, -4 },
              { -43684, 10, -4 },
              { -8007, 10, -4 },
              { -164, 10, -4 },
              { 65224, 10, -4 },
              { 57421, 10, -4 },
              { 60455, 10, -4 },
              { 70083, 10, -4 },
              { 20988, 10, -4 },
              { 13131, 10, -4 },
              { 78454, 10, -4 },
              { 73787, 10, -4 },
              { 8486, 10, -4 },
              { 16852, 10, -4 },
              { 964, 10, -3 },
              { 8814, 10, -4 },
              { 26326, 10, -4 },
              { 15232, 10, -4 },
              { 23872, 10, -4 },
              { 11829, 10, -4 },
              { -9407, 10, -4 },
              { -8777, 10, -4 },
              { -30072, 10, -4 },
              { -36401, 10, -4 },
              { -50958, 10, -4 },
              { -51728, 10, -4 },
              { -54611, 10, -4 },
              { -60563, 10, -4 },
              { -63431, 10, -4 },
              { -22885, 10, -4 }
            },
            y {
              { 41277, 10, -4 },
              { 1129, 10, -3 },
              { 4716, 10, -4 },
              { 16018, 10, -4 },
              { -2868, 10, -4 },
              { 9749, 10, -4 },
              { -45121, 10, -4 },
              { -7376, 10, -4 },
              { -3675, 10, -3 },
              { -59768, 10, -4 },
              { -39284, 10, -4 },
              { -42693, 10, -4 },
              { -65673, 10, -4 },
              { 4362, 10, -4 },
              { -14743, 10, -4 },
              { -57278, 10, -4 },
              { -2668, 10, -3 },
              { -99, 10, -4 },
              { -19167, 10, -4 },
              { -21048, 10, -4 },
              { -746, 10, -3 },
              { -8244, 10, -4 },
              { 642, 10, -3 },
              { 19112, 10, -4 },
              { 335, 10, -2 },
              { 35432, 10, -4 },
              { 33779, 10, -4 },
              { 38867, 10, -4 },
              { 35565, 10, -4 },
              { 40653, 10, -4 },
              { 39002, 10, -4 },
              { 24523, 10, -4 },
              { 20137, 10, -4 },
              { 24888, 10, -4 },
              { 14959, 10, -4 },
              { -44959, 10, -4 },
              { -14508, 10, -4 },
              { -26487, 10, -4 },
              { -36128, 10, -4 },
              { -60512, 10, -4 },
              { -65765, 10, -4 },
              { -46664, 10, -4 },
              { -37159, 10, -4 },
              { -36835, 10, -4 },
              { -41979, 10, -4 },
              { -66295, 10, -4 },
              { -75907, 10, -4 },
              { 8974, 10, -4 },
              { 12268, 10, -4 },
              { -8531, 10, -4 },
              { -2354, 10, -3 },
              { -61408, 10, -4 },
              { -57842, 10, -4 },
              { -1899, 10, -3 },
              { -28924, 10, -4 },
              { 8617, 10, -4 },
              { -6672, 10, -4 },
              { -26841, 10, -4 },
              { -23798, 10, -4 },
              { -28552, 10, -4 },
              { -19112, 10, -4 },
              { -111, 10, -2 },
              { -468, 10, -4 },
              { -861, 10, -4 },
              { -10355, 10, -4 },
              { 4833, 10, -4 },
              { 15922, 10, -4 },
              { 18421, 10, -4 },
              { 40197, 10, -4 },
              { 36648, 10, -4 },
              { 3113, 10, -3 },
              { 4017, 10, -3 },
              { 34296, 10, -4 },
              { 43379, 10, -4 },
              { 18488, 10, -4 },
              { 10621, 10, -4 },
              { 27382, 10, -4 },
              { 28091, 10, -4 },
              { 14884, 10, -4 },
              { 31566, 10, -4 },
              { -1334, 10, -4 }
            },
            z {
              { -10095, 10, -4 },
              { 13355, 10, -4 },
              { -8618, 10, -4 },
              { -28209, 10, -4 },
              { -1126, 10, -4 },
              { 15484, 10, -4 },
              { 1569, 10, -4 },
              { -8476, 10, -4 },
              { 7027, 10, -4 },
              { 5972, 10, -4 },
              { 6028, 10, -4 },
              { 3146, 10, -4 },
              { 209, 10, -3 },
              { -15526, 10, -4 },
              { 787, 10, -4 },
              { 746, 10, -3 },
              { -1854, 10, -4 },
              { -22924, 10, -4 },
              { -6625, 10, -4 },
              { 2414, 10, -4 },
              { -13675, 10, -4 },
              { -5154, 10, -4 },
              { 956, 10, -3 },
              { 26457, 10, -4 },
              { 21734, 10, -4 },
              { 13826, 10, -4 },
              { -25, 10, -4 },
              { 20376, 10, -4 },
              { -7326, 10, -4 },
              { 13076, 10, -4 },
              { -774, 10, -4 },
              { -9981, 10, -4 },
              { 4449, 10, -4 },
              { -17783, 10, -4 },
              { -16641, 10, -4 },
              { -9409, 10, -4 },
              { -16189, 10, -4 },
              { 3233, 10, -4 },
              { 17967, 10, -4 },
              { 16847, 10, -4 },
              { 1412, 10, -4 },
              { 4354, 10, -4 },
              { 1679, 10, -3 },
              { 7726, 10, -4 },
              { -7721, 10, -4 },
              { -8839, 10, -4 },
              { 5927, 10, -4 },
              { -22649, 10, -4 },
              { -8506, 10, -4 },
              { 9253, 10, -4 },
              { 5121, 10, -4 },
              { 393, 10, -3 },
              { 18414, 10, -4 },
              { -296, 10, -4 },
              { -12588, 10, -4 },
              { -27297, 10, -4 },
              { -31248, 10, -4 },
              { -1401, 10, -3 },
              { 421, 10, -4 },
              { 629, 10, -4 },
              { 1321, 10, -3 },
              { -19438, 10, -4 },
              { -6181, 10, -4 },
              { -4245, 10, -4 },
              { -15924, 10, -4 },
              { 13246, 10, -4 },
              { 32675, 10, -4 },
              { 32559, 10, -4 },
              { 30426, 10, -4 },
              { 15624, 10, -4 },
              { -5258, 10, -4 },
              { 31163, 10, -4 },
              { -18118, 10, -4 },
              { 18364, 10, -4 },
              { 1033, 10, -3 },
              { 4633, 10, -4 },
              { 9819, 10, -4 },
              { -28167, 10, -4 },
              { -18224, 10, -4 },
              { -13127, 10, -4 },
              { -13188, 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 "0418E55100000001"
              },
              {
                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 { 628767, 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 { 45731, 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 {
                  "10032420 55 18055337055516606376",
                  "10290309 65 17976260141430527237",
                  "10462674 369 18196946680568883486",
                  "10864689 126 18337379505672614767",
                  "11069576 57 17329138075323221052",
                  "11093857 5 18340193138052009385",
                  "15351339 4 17981594971062396019",
                  "16988056 13 17764316441360865418",
                  "16993438 75 18261968361824057795",
                  "17627616 140 17548975559904865857",
                  "17909252 39 16483308034372696070",
                  "19319366 153 17693662519491098340",
                  "22223350 30 18339644550236843897",
                  "3103668 31 18337400421213929623",
                  "4409770 3 18338532849913829914",
                  "6609424 69 17836640091010057326",
                  "86090 222 18128514038660124369"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69656, 10, -2 },
                  { 1276, 10, -2 },
                  { 1064, 10, -2 },
                  { 213, 10, -2 },
                  { 1707, 10, -2 },
                  { 1712, 10, -2 },
                  { -2, 10, -2 },
                  { 221, 10, -2 },
                  { 806, 10, -2 },
                  { -1931, 10, -2 },
                  { -381, 10, -2 },
                  { 52, 10, -2 },
                  { -258, 10, -2 },
                  { 363, 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 { 1403143, 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 { 4079, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              94,
              211,
              306,
              125,
              50,
              352,
              203,
              242,
              255,
              226,
              281,
              243,
              120,
              171,
              11,
              19,
              331,
              275,
              136,
              351,
              185,
              75,
              354,
              172,
              297,
              143,
              283,
              295,
              148,
              321,
              165,
              230,
              199,
              261,
              194,
              144,
              82,
              311,
              232,
              315,
              284,
              340,
              2,
              180,
              264,
              206,
              164,
              355,
              262,
              266,
              98,
              231,
              246,
              314,
              316,
              77,
              205,
              102,
              127,
              191,
              347,
              209,
              338,
              58,
              99,
              140,
              80,
              245,
              233,
              138,
              38,
              124,
              142,
              249,
              224,
              178,
              96,
              236,
              344,
              307,
              8,
              234,
              193,
              293,
              313,
              329,
              320,
              115,
              56,
              177,
              84,
              91,
              317,
              173,
              35,
              337,
              225,
              55,
              139,
              169,
              198,
              132,
              27,
              274,
              153,
              189,
              348,
              182,
              126,
              151,
              29,
              322,
              48,
              217,
              254,
              270,
              279,
              159,
              219,
              129,
              31,
              17,
              229,
              131,
              195,
              162,
              303,
              112,
              90,
              265,
              304,
              34,
              272,
              334,
              251,
              10,
              25,
              170,
              141,
              81,
              296,
              156,
              76,
              154,
              350,
              122,
              163,
              123,
              300,
              276,
              244,
              89,
              40,
              118,
              323,
              222,
              267,
              78,
              37,
              326,
              184,
              273,
              113,
              241,
              310,
              66,
              332,
              235,
              335,
              196,
              290,
              160,
              86,
              221,
              349,
              202,
              46,
              100,
              116,
              353,
              12,
              54,
              26,
              328,
              175,
              166,
              308,
              14,
              343,
              200,
              155,
              23,
              302,
              45,
              9,
              269,
              59,
              13,
              52,
              24,
              220,
              218,
              256,
              215,
              101,
              204,
              345,
              158,
              114,
              69,
              83,
              107,
              285,
              263,
              133,
              346,
              42,
              32,
              64,
              105,
              324,
              210,
              68,
              239,
              51,
              252,
              289,
              39,
              87,
              258,
              152,
              257,
              104,
              106,
              253,
              179,
              128,
              292,
              287,
              228,
              280,
              157,
              260,
              70,
              111,
              212,
              192,
              145,
              207,
              174,
              223,
              238,
              318,
              247,
              4,
              73,
              342,
              227,
              61,
              240,
              93,
              201,
              3,
              167,
              79,
              72,
              146,
              214,
              74,
              149,
              188,
              44,
              7,
              301,
              67,
              250,
              65,
              181,
              95,
              53,
              299,
              186,
              341,
              168,
              121,
              150,
              134,
              183,
              15,
              271,
              333,
              6,
              176,
              57,
              20,
              248,
              305,
              330,
              294,
              213,
              278,
              108,
              277,
              325,
              327,
              197,
              259,
              110,
              97,
              49,
              147,
              103,
              298,
              268,
              288,
              60,
              47,
              18,
              190,
              62,
              187,
              137,
              208,
              85,
              16,
              216,
              41,
              309,
              109,
              286,
              282,
              119,
              339,
              33,
              88,
              30,
              135,
              36,
              336,
              130,
              43,
              237,
              161,
              28,
              92,
              117,
              71,
              22,
              319,
              312,
              291,
              63,
              21,
              5
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 -0.33",
          "2 -0.57",
          "22 0.3",
          "23 0.69",
          "24 0.3",
          "25 0.14",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 -0.15",
          "31 0.1",
          "32 0.29",
          "35 0.66",
          "4 -0.57",
          "5 -0.66",
          "6 -0.73",
          "66 0.37",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 0.3",
          "81 0.5"
        }
      },
      {
        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 { 164, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "3 3 4 35 anion",
          "3 32 33 34 hydrophobe",
          "6 26 27 28 29 30 31 rings",
          "6 7 9 10 12 13 16 rings",
          "6 8 14 15 18 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 2
    }
  }
}