PC-Compounds ::= {
  {
    id {
      id cid 68297494
    },
    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,
        82,
        83,
        84,
        85
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        37,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        41,
        42,
        42,
        43,
        44,
        44,
        45,
        45,
        46,
        46,
        47
      },
      aid2 {
        38,
        42,
        9,
        11,
        20,
        21,
        23,
        32,
        27,
        31,
        28,
        39,
        29,
        40,
        30,
        41,
        14,
        38,
        43,
        12,
        13,
        48,
        14,
        49,
        50,
        15,
        19,
        16,
        20,
        51,
        25,
        26,
        18,
        21,
        52,
        53,
        22,
        54,
        55,
        24,
        56,
        23,
        57,
        58,
        27,
        59,
        60,
        24,
        61,
        29,
        62,
        28,
        63,
        64,
        65,
        30,
        30,
        33,
        34,
        66,
        67,
        68,
        36,
        69,
        37,
        70,
        36,
        37,
        38,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        43,
        44,
        45,
        46,
        82,
        47,
        83,
        47,
        84,
        85
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 2,
        top 12,
        bottom 13,
        below 48,
        parity any,
        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,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85
        },
        conformers {
          {
            x {
              { 3378, 10, -3 },
              { -23152, 10, -4 },
              { -59727, 10, -4 },
              { -77789, 10, -4 },
              { -22483, 10, -4 },
              { 2937, 10, -3 },
              { 4258, 10, -3 },
              { 49282, 10, -4 },
              { -9402, 10, -4 },
              { 40726, 10, -4 },
              { -25138, 10, -4 },
              { -14516, 10, -4 },
              { -39146, 10, -4 },
              { -4549, 10, -4 },
              { -43045, 10, -4 },
              { 9578, 10, -4 },
              { -60631, 10, -4 },
              { -45581, 10, -4 },
              { -4822, 10, -3 },
              { -56016, 10, -4 },
              { -63981, 10, -4 },
              { -42493, 10, -4 },
              { -65088, 10, -4 },
              { -6119, 10, -3 },
              { 19579, 10, -4 },
              { 12913, 10, -4 },
              { -27523, 10, -4 },
              { 26248, 10, -4 },
              { 32913, 10, -4 },
              { 36247, 10, -4 },
              { -9535, 10, -4 },
              { -86435, 10, -4 },
              { -181, 10, -4 },
              { -5708, 10, -4 },
              { 16828, 10, -4 },
              { 13, 10, -1 },
              { 7473, 10, -4 },
              { 3046, 10, -3 },
              { 18551, 10, -4 },
              { 38318, 10, -4 },
              { 54199, 10, -4 },
              { 50499, 10, -4 },
              { 52293, 10, -4 },
              { 61253, 10, -4 },
              { 65322, 10, -4 },
              { 74042, 10, -4 },
              { 76073, 10, -4 },
              { -23417, 10, -4 },
              { -10704, 10, -4 },
              { -17799, 10, -4 },
              { -36026, 10, -4 },
              { -65721, 10, -4 },
              { -64441, 10, -4 },
              { -41799, 10, -4 },
              { -40386, 10, -4 },
              { -45536, 10, -4 },
              { -74838, 10, -4 },
              { -59226, 10, -4 },
              { -47429, 10, -4 },
              { -46545, 10, -4 },
              { -67696, 10, -4 },
              { 16457, 10, -4 },
              { 4796, 10, -4 },
              { -25698, 10, -4 },
              { -22879, 10, -4 },
              { -96102, 10, -4 },
              { -88233, 10, -4 },
              { -82799, 10, -4 },
              { -268, 10, -3 },
              { -12952, 10, -4 },
              { 20119, 10, -4 },
              { 9841, 10, -4 },
              { 11648, 10, -4 },
              { 13466, 10, -4 },
              { 2286, 10, -3 },
              { 33732, 10, -4 },
              { 31853, 10, -4 },
              { 4729, 10, -3 },
              { 64697, 10, -4 },
              { 48614, 10, -4 },
              { 53561, 10, -4 },
              { 59738, 10, -4 },
              { 67022, 10, -4 },
              { 82502, 10, -4 },
              { 86092, 10, -4 }
            },
            y {
              { 10144, 10, -4 },
              { -39102, 10, -4 },
              { 9183, 10, -4 },
              { -10369, 10, -4 },
              { 44289, 10, -4 },
              { -9145, 10, -4 },
              { -41261, 10, -4 },
              { -23559, 10, -4 },
              { -41282, 10, -4 },
              { 32984, 10, -4 },
              { -24911, 10, -4 },
              { -19083, 10, -4 },
              { -21009, 10, -4 },
              { -30127, 10, -4 },
              { -7625, 10, -4 },
              { -28407, 10, -4 },
              { 29983, 10, -4 },
              { 32526, 10, -4 },
              { -30777, 10, -4 },
              { -4007, 10, -4 },
              { 15116, 10, -4 },
              { 47482, 10, -4 },
              { -13774, 10, -4 },
              { -2716, 10, -3 },
              { -35693, 10, -4 },
              { -19498, 10, -4 },
              { 50112, 10, -4 },
              { -17873, 10, -4 },
              { -34069, 10, -4 },
              { -2516, 10, -3 },
              { 39794, 10, -4 },
              { -20955, 10, -4 },
              { 46023, 10, -4 },
              { 29013, 10, -4 },
              { 30689, 10, -4 },
              { 41471, 10, -4 },
              { 24461, 10, -4 },
              { 25985, 10, -4 },
              { -2095, 10, -4 },
              { -50144, 10, -4 },
              { -32103, 10, -4 },
              { 12547, 10, -4 },
              { 25411, 10, -4 },
              { 3686, 10, -4 },
              { 29526, 10, -4 },
              { 8008, 10, -4 },
              { 20757, 10, -4 },
              { -2207, 10, -3 },
              { -9461, 10, -4 },
              { -18315, 10, -4 },
              { 34, 10, -4 },
              { 34777, 10, -4 },
              { 34571, 10, -4 },
              { 27779, 10, -4 },
              { 2785, 10, -3 },
              { -41288, 10, -4 },
              { 14017, 10, -4 },
              { 10307, 10, -4 },
              { 51929, 10, -4 },
              { 52356, 10, -4 },
              { -35271, 10, -4 },
              { -42428, 10, -4 },
              { -14129, 10, -4 },
              { 60914, 10, -4 },
              { 45857, 10, -4 },
              { -16445, 10, -4 },
              { -2806, 10, -3 },
              { -25859, 10, -4 },
              { 54623, 10, -4 },
              { 24158, 10, -4 },
              { 46506, 10, -4 },
              { 16201, 10, -4 },
              { -8894, 10, -4 },
              { 4439, 10, -4 },
              { 4405, 10, -4 },
              { -44737, 10, -4 },
              { -58074, 10, -4 },
              { -55031, 10, -4 },
              { -29619, 10, -4 },
              { -30555, 10, -4 },
              { -42593, 10, -4 },
              { -6285, 10, -4 },
              { 39464, 10, -4 },
              { 1302, 10, -4 },
              { 23944, 10, -4 }
            },
            z {
              { 10833, 10, -4 },
              { 10019, 10, -4 },
              { 4291, 10, -4 },
              { -3876, 10, -4 },
              { 6454, 10, -4 },
              { -24988, 10, -4 },
              { 7996, 10, -4 },
              { -12228, 10, -4 },
              { 7416, 10, -4 },
              { 1068, 10, -4 },
              { 10886, 10, -4 },
              { 1816, 10, -4 },
              { 6954, 10, -4 },
              { 2951, 10, -4 },
              { 7424, 10, -4 },
              { -1045, 10, -4 },
              { -7882, 10, -4 },
              { -6626, 10, -4 },
              { 2849, 10, -4 },
              { 3788, 10, -4 },
              { -7892, 10, -4 },
              { -6305, 10, -4 },
              { -318, 10, -4 },
              { -786, 10, -4 },
              { 5396, 10, -4 },
              { -11246, 10, -4 },
              { -5486, 10, -4 },
              { -15004, 10, -4 },
              { 1637, 10, -4 },
              { -8563, 10, -4 },
              { 6155, 10, -4 },
              { -7953, 10, -4 },
              { -2109, 10, -4 },
              { 14136, 10, -4 },
              { 5588, 10, -4 },
              { -2391, 10, -4 },
              { 13852, 10, -4 },
              { 5299, 10, -4 },
              { -31048, 10, -4 },
              { 18309, 10, -4 },
              { -22528, 10, -4 },
              { 7369, 10, -4 },
              { 2194, 10, -4 },
              { 9106, 10, -4 },
              { -1361, 10, -4 },
              { 5508, 10, -4 },
              { 341, 10, -4 },
              { 21351, 10, -4 },
              { 5317, 10, -4 },
              { -8606, 10, -4 },
              { 10638, 10, -4 },
              { 571, 10, -4 },
              { -17078, 10, -4 },
              { 2501, 10, -4 },
              { -15079, 10, -4 },
              { 2349, 10, -4 },
              { -8825, 10, -4 },
              { -1654, 10, -3 },
              { 2423, 10, -4 },
              { -15246, 10, -4 },
              { -3871, 10, -4 },
              { 13304, 10, -4 },
              { -16014, 10, -4 },
              { -5255, 10, -4 },
              { -14477, 10, -4 },
              { -10425, 10, -4 },
              { 187, 10, -4 },
              { -17047, 10, -4 },
              { -8251, 10, -4 },
              { 2062, 10, -3 },
              { -8887, 10, -4 },
              { 20489, 10, -4 },
              { -36155, 10, -4 },
              { -23874, 10, -4 },
              { -38735, 10, -4 },
              { 26659, 10, -4 },
              { 14398, 10, -4 },
              { 22251, 10, -4 },
              { -24313, 10, -4 },
              { -31814, 10, -4 },
              { -19467, 10, -4 },
              { 13126, 10, -4 },
              { -5408, 10, -4 },
              { 6767, 10, -4 },
              { -2404, 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 "0412231600000001"
              },
              {
                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 { 1766705, 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 { 71143, 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 {
                  "11028528 32 17971747779558755602",
                  "11204353 107 18268708320657003431",
                  "11763389 116 18412826914578692464",
                  "11963148 33 18410847742262231200",
                  "13347071 3 18412544293082902244",
                  "14017578 113 18191304876396790522",
                  "14143925 63 18411989069965564277",
                  "14615647 1 18336261224108879056",
                  "14725015 67 18340764953555901144",
                  "15320467 1 18337389465189869857",
                  "15351339 4 18336256869528941177",
                  "15538507 32 18194964046261114577",
                  "15781502 589 18342738464278109486",
                  "15890870 6 18265052612641963450",
                  "20609170 92 18341058445782852260",
                  "20764821 26 18194409887635990449",
                  "21779490 112 18336278872135085228",
                  "4066623 53 18410290294551877663",
                  "437795 96 18411139177468321169"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 92004, 10, -2 },
                  { 1987, 10, -2 },
                  { 887, 10, -2 },
                  { 159, 10, -2 },
                  { 1399, 10, -2 },
                  { 29, 10, -1 },
                  { 99, 10, -2 },
                  { -67, 10, -2 },
                  { 202, 10, -2 },
                  { 19, 10, -2 },
                  { -105, 10, -2 },
                  { -167, 10, -2 },
                  { -93, 10, -2 },
                  { 226, 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 { 198566, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 5097, 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,
              113,
              73,
              127,
              43,
              80,
              182,
              102,
              281,
              142,
              177,
              4,
              277,
              171,
              240,
              236,
              136,
              257,
              20,
              7,
              154,
              289,
              153,
              302,
              263,
              58,
              283,
              208,
              6,
              56,
              91,
              200,
              245,
              296,
              225,
              151,
              174,
              323,
              2,
              238,
              84,
              166,
              133,
              3,
              137,
              271,
              300,
              284,
              273,
              244,
              86,
              8,
              5,
              242,
              70,
              256,
              184,
              122,
              85,
              150,
              228,
              138,
              313,
              59,
              219,
              104,
              103,
              190,
              232,
              40,
              304,
              265,
              294,
              195,
              67,
              206,
              146,
              121,
              295,
              229,
              246,
              157,
              140,
              35,
              126,
              235,
              187,
              57,
              243,
              220,
              13,
              156,
              97,
              89,
              60,
              268,
              249,
              165,
              231,
              286,
              82,
              117,
              260,
              93,
              178,
              293,
              308,
              158,
              194,
              259,
              94,
              50,
              312,
              212,
              310,
              261,
              52,
              163,
              196,
              129,
              222,
              254,
              226,
              28,
              144,
              299,
              135,
              316,
              155,
              192,
              143,
              21,
              297,
              92,
              221,
              262,
              105,
              48,
              305,
              77,
              47,
              185,
              239,
              282,
              278,
              108,
              318,
              114,
              179,
              319,
              119,
              23,
              66,
              32,
              168,
              98,
              233,
              159,
              115,
              210,
              172,
              287,
              124,
              64,
              199,
              234,
              147,
              309,
              78,
              291,
              325,
              181,
              17,
              218,
              74,
              125,
              269,
              258,
              201,
              276,
              29,
              288,
              107,
              224,
              164,
              173,
              25,
              176,
              120,
              130,
              307,
              175,
              253,
              55,
              223,
              62,
              241,
              148,
              237,
              160,
              131,
              205,
              322,
              87,
              203,
              37,
              180,
              161,
              71,
              290,
              252,
              169,
              215,
              315,
              213,
              63,
              301,
              230,
              162,
              90,
              101,
              320,
              15,
              106,
              183,
              189,
              292,
              51,
              30,
              116,
              88,
              152,
              248,
              72,
              186,
              270,
              267,
              202,
              298,
              280,
              306,
              65,
              217,
              266,
              275,
              314,
              255,
              83,
              112,
              12,
              69,
              132,
              303,
              193,
              167,
              110,
              53,
              123,
              285,
              149,
              109,
              81,
              36,
              274,
              250,
              16,
              216,
              324,
              68,
              61,
              19,
              321,
              272,
              111,
              14,
              139,
              204,
              264,
              214,
              207,
              10,
              41,
              38,
              96,
              134,
              279,
              227,
              247,
              198,
              76,
              79,
              44,
              197,
              141,
              251,
              11,
              99,
              118,
              311,
              33,
              211,
              317,
              75,
              170,
              49,
              100,
              45,
              26,
              42,
              209,
              54,
              145,
              128,
              24,
              18,
              27,
              34,
              9,
              46,
              95,
              188,
              22,
              191,
              39,
              31
            }
          }
        }
      }
    },
    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 {
          "57",
          "1 -0.08",
          "10 -0.57",
          "11 0.42",
          "12 0.06",
          "13 -0.14",
          "14 0.3",
          "15 -0.15",
          "16 0.09",
          "19 -0.15",
          "2 -0.22",
          "20 0.08",
          "21 0.28",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 0.08",
          "29 0.08",
          "3 -0.36",
          "30 0.08",
          "31 0.08",
          "32 0.28",
          "33 -0.15",
          "34 -0.15",
          "35 0.05",
          "36 -0.15",
          "37 -0.15",
          "38 0.33",
          "39 0.28",
          "4 -0.36",
          "40 0.28",
          "41 0.28",
          "42 0.04",
          "43 0.23",
          "44 -0.15",
          "45 -0.15",
          "46 -0.15",
          "47 -0.15",
          "5 -0.36",
          "51 0.15",
          "56 0.15",
          "6 -0.36",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "69 0.15",
          "7 -0.36",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "8 -0.36",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "9 -0.51"
        }
      },
      {
        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 { 156, 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 {
          "14",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 1 10 38 42 43 rings",
          "5 2 9 11 12 14 rings",
          "6 13 15 19 20 23 24 rings",
          "6 16 25 26 28 29 30 rings",
          "6 31 33 34 35 36 37 rings",
          "6 42 43 44 45 46 47 rings"
        }
      }
    },
    count {
      heavy-atom 47,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}