PC-Compounds ::= {
  {
    id {
      id cid 49839584
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        32,
        32,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        39,
        39,
        40,
        41,
        41,
        42,
        42,
        43,
        44,
        44,
        44
      },
      aid2 {
        25,
        33,
        31,
        31,
        31,
        16,
        37,
        17,
        18,
        21,
        19,
        20,
        22,
        16,
        25,
        60,
        25,
        32,
        30,
        37,
        69,
        33,
        35,
        14,
        15,
        16,
        45,
        15,
        46,
        47,
        48,
        49,
        19,
        50,
        51,
        20,
        52,
        53,
        54,
        55,
        56,
        57,
        23,
        58,
        59,
        24,
        61,
        62,
        26,
        27,
        63,
        64,
        65,
        28,
        31,
        29,
        66,
        30,
        67,
        30,
        68,
        33,
        34,
        38,
        70,
        36,
        38,
        40,
        41,
        39,
        71,
        40,
        42,
        72,
        43,
        44,
        43,
        73,
        74,
        75,
        76,
        77
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -65536, 10, -4 },
              { 27272, 10, -4 },
              { 39595, 10, -4 },
              { 48905, 10, -4 },
              { -91434, 10, -4 },
              { 16878, 10, -4 },
              { 71813, 10, -4 },
              { 98099, 10, -4 },
              { -84004, 10, -4 },
              { -68298, 10, -4 },
              { 12854, 10, -4 },
              { -44653, 10, -4 },
              { -103194, 10, -4 },
              { -99585, 10, -4 },
              { -104293, 10, -4 },
              { -923, 10, -2 },
              { 73644, 10, -4 },
              { 83666, 10, -4 },
              { 86252, 10, -4 },
              { 96266, 10, -4 },
              { 59807, 10, -4 },
              { 110113, 10, -4 },
              { 47315, 10, -4 },
              { 112488, 10, -4 },
              { -73291, 10, -4 },
              { 37089, 10, -4 },
              { 46052, 10, -4 },
              { 25604, 10, -4 },
              { 34567, 10, -4 },
              { 24343, 10, -4 },
              { 38216, 10, -4 },
              { -57482, 10, -4 },
              { -54572, 10, -4 },
              { -49272, 10, -4 },
              { -37098, 10, -4 },
              { -26364, 10, -4 },
              { 9846, 10, -4 },
              { -38863, 10, -4 },
              { -3428, 10, -4 },
              { -13913, 10, -4 },
              { -28331, 10, -4 },
              { -5396, 10, -4 },
              { -17847, 10, -4 },
              { -41533, 10, -4 },
              { -112537, 10, -4 },
              { -106352, 10, -4 },
              { -89155, 10, -4 },
              { -96993, 10, -4 },
              { -114219, 10, -4 },
              { 74349, 10, -4 },
              { 65094, 10, -4 },
              { 82492, 10, -4 },
              { 84949, 10, -4 },
              { 87058, 10, -4 },
              { 84961, 10, -4 },
              { 10489, 10, -3 },
              { 95601, 10, -4 },
              { 59635, 10, -4 },
              { 60094, 10, -4 },
              { -86139, 10, -4 },
              { 118804, 10, -4 },
              { 109603, 10, -4 },
              { 10558, 10, -3 },
              { 111755, 10, -4 },
              { 122591, 10, -4 },
              { 53905, 10, -4 },
              { 17582, 10, -4 },
              { 34338, 10, -4 },
              { 6205, 10, -4 },
              { -50968, 10, -4 },
              { -32371, 10, -4 },
              { -12773, 10, -4 },
              { 2659, 10, -4 },
              { -19195, 10, -4 },
              { -49431, 10, -4 },
              { -4411, 10, -3 },
              { -41419, 10, -4 }
            },
            y {
              { -1092, 10, -4 },
              { 30686, 10, -4 },
              { 37726, 10, -4 },
              { 28689, 10, -4 },
              { 2615, 10, -3 },
              { -33314, 10, -4 },
              { 998, 10, -3 },
              { 8723, 10, -4 },
              { 15544, 10, -4 },
              { 6936, 10, -4 },
              { -13719, 10, -4 },
              { -15595, 10, -4 },
              { 30769, 10, -4 },
              { 38993, 10, -4 },
              { 45726, 10, -4 },
              { 23971, 10, -4 },
              { 11175, 10, -4 },
              { 14953, 10, -4 },
              { 374, 10, -3 },
              { 7508, 10, -4 },
              { 17108, 10, -4 },
              { 1613, 10, -4 },
              { 9089, 10, -4 },
              { 3411, 10, -4 },
              { 8003, 10, -4 },
              { 14077, 10, -4 },
              { -35, 10, -2 },
              { 6475, 10, -4 },
              { -11103, 10, -4 },
              { -6116, 10, -4 },
              { 27529, 10, -4 },
              { -1708, 10, -4 },
              { -7005, 10, -4 },
              { -5663, 10, -4 },
              { -19036, 10, -4 },
              { -28278, 10, -4 },
              { -26451, 10, -4 },
              { -14533, 10, -4 },
              { -31875, 10, -4 },
              { -2318, 10, -3 },
              { -4207, 10, -3 },
              { -45668, 10, -4 },
              { -50766, 10, -4 },
              { -47902, 10, -4 },
              { 25259, 10, -4 },
              { 38788, 10, -4 },
              { 40179, 10, -4 },
              { 51299, 10, -4 },
              { 50061, 10, -4 },
              { 21715, 10, -4 },
              { 6818, 10, -4 },
              { 13376, 10, -4 },
              { 25743, 10, -4 },
              { 5443, 10, -4 },
              { -7054, 10, -4 },
              { 11844, 10, -4 },
              { -304, 10, -3 },
              { 27235, 10, -4 },
              { 18593, 10, -4 },
              { 14806, 10, -4 },
              { 5705, 10, -4 },
              { -9085, 10, -4 },
              { -2506, 10, -4 },
              { 13924, 10, -4 },
              { 0, 10, 0 },
              { -7499, 10, -4 },
              { 10284, 10, -4 },
              { -20731, 10, -4 },
              { -9381, 10, -4 },
              { -1923, 10, -4 },
              { -17751, 10, -4 },
              { -12399, 10, -4 },
              { -52609, 10, -4 },
              { -6154, 10, -3 },
              { -44537, 10, -4 },
              { -45101, 10, -4 },
              { -58851, 10, -4 }
            },
            z {
              { 13583, 10, -4 },
              { -12401, 10, -4 },
              { 4071, 10, -4 },
              { -13307, 10, -4 },
              { -1447, 10, -3 },
              { 1533, 10, -3 },
              { 7757, 10, -4 },
              { -4211, 10, -4 },
              { 5273, 10, -4 },
              { -10857, 10, -4 },
              { 2971, 10, -4 },
              { 4982, 10, -4 },
              { 5229, 10, -4 },
              { 17249, 10, -4 },
              { 4692, 10, -4 },
              { -2464, 10, -4 },
              { -6759, 10, -4 },
              { 14848, 10, -4 },
              { -11304, 10, -4 },
              { 10302, 10, -4 },
              { 12079, 10, -4 },
              { -8541, 10, -4 },
              { 9563, 10, -4 },
              { -23439, 10, -4 },
              { 1265, 10, -4 },
              { 1493, 10, -4 },
              { 15436, 10, -4 },
              { -708, 10, -4 },
              { 13237, 10, -4 },
              { 5164, 10, -4 },
              { -4898, 10, -4 },
              { -10592, 10, -4 },
              { 1937, 10, -4 },
              { -21301, 10, -4 },
              { -569, 10, -3 },
              { -2613, 10, -4 },
              { 7991, 10, -4 },
              { -18685, 10, -4 },
              { 4071, 10, -4 },
              { 1065, 10, -4 },
              { -3284, 10, -4 },
              { 3401, 10, -4 },
              { -277, 10, -4 },
              { -7187, 10, -4 },
              { 5595, 10, -4 },
              { 25706, 10, -4 },
              { 19918, 10, -4 },
              { -1051, 10, -4 },
              { 4715, 10, -4 },
              { -9777, 10, -4 },
              { -12062, 10, -4 },
              { 25639, 10, -4 },
              { 13232, 10, -4 },
              { -2209, 10, -3 },
              { -9731, 10, -4 },
              { 1551, 10, -3 },
              { 13301, 10, -4 },
              { 796, 10, -3 },
              { 22975, 10, -4 },
              { 1519, 10, -3 },
              { -3243, 10, -4 },
              { -6155, 10, -4 },
              { -29523, 10, -4 },
              { -26426, 10, -4 },
              { -25965, 10, -4 },
              { 21802, 10, -4 },
              { -6983, 10, -4 },
              { 1814, 10, -3 },
              { -337, 10, -3 },
              { -31345, 10, -4 },
              { -26774, 10, -4 },
              { 1881, 10, -4 },
              { 5653, 10, -4 },
              { -761, 10, -4 },
              { -389, 10, -4 },
              { -17452, 10, -4 },
              { -6764, 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 "02F87DE00000000A"
              },
              {
                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 { 1145755, 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 { 6099, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10533779 1 18342165636796667361",
                  "10917259 69 18411699890112936050",
                  "10920273 25 18342179939179862849",
                  "10952577 141 18412546500960220031",
                  "11115154 58 17967816107400305876",
                  "11409948 8 11097859627619134030",
                  "11410812 94 14836138619080464499",
                  "11421887 21 17988365850262601361",
                  "11478447 62 10087637066242983233",
                  "11828042 163 18340774758607483188",
                  "1200032 147 18261388932308046675",
                  "12013929 112 18412832391659235374",
                  "12013929 29 18120661481080968332",
                  "12522641 68 18060414721385760903",
                  "131240 88 18411424999548470153",
                  "14168556 18 9367355838646863622",
                  "14394314 77 18411131438481072801",
                  "14400156 260 18187357698203577938",
                  "15145343 16 17968390021212711221",
                  "15152005 290 18411979179109957635",
                  "15439362 3 18342738477485102407",
                  "15455200 90 18336844017776585846",
                  "15890870 6 18411980252714333025",
                  "19302320 297 18186519904122922273",
                  "19304152 47 16443609247528376583",
                  "19309040 13 18131060525218634399",
                  "20609170 45 18199475360351544854",
                  "20609170 85 17703495689446667968",
                  "20691028 202 18412818106470881923",
                  "21867126 195 9007048055467146065",
                  "23522609 53 17532376564105596454",
                  "23523787 8 15554152702627272919",
                  "23569914 152 18057911081768376500",
                  "3986486 107 17846494837710137151",
                  "4144715 1 17902228155206200250",
                  "4173938 188 10881403140723370052",
                  "44880568 143 18195242450646880114",
                  "474113 269 16128668436383660494",
                  "57303763 176 18343019948703759536"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 8459, 10, -1 },
                  { 4048, 10, -2 },
                  { 634, 10, -2 },
                  { 163, 10, -2 },
                  { 1397, 10, -2 },
                  { 411, 10, -2 },
                  { 4, 10, -1 },
                  { -5413, 10, -2 },
                  { 505, 10, -2 },
                  { -15, 10, 0 },
                  { -63, 10, -2 },
                  { 121, 10, -2 },
                  { -33, 10, -2 },
                  { -254, 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 { 1829372, 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 { 4704, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              10,
              130,
              123,
              3,
              55,
              70,
              46,
              57,
              68,
              113,
              72,
              77,
              23,
              62,
              118,
              42,
              64,
              126,
              98,
              107,
              86,
              52,
              78,
              92,
              30,
              119,
              49,
              128,
              95,
              73,
              94,
              13,
              105,
              76,
              58,
              19,
              91,
              40,
              24,
              96,
              41,
              47,
              109,
              18,
              63,
              69,
              31,
              11,
              35,
              103,
              134,
              122,
              38,
              36,
              80,
              117,
              125,
              81,
              67,
              124,
              135,
              108,
              45,
              93,
              110,
              131,
              121,
              136,
              84,
              7,
              8,
              65,
              99,
              61,
              75,
              89,
              28,
              60,
              129,
              27,
              82,
              87,
              43,
              115,
              97,
              48,
              137,
              79,
              4,
              32,
              116,
              2,
              53,
              133,
              71,
              6,
              37,
              85,
              20,
              21,
              104,
              114,
              12,
              88,
              74,
              56,
              5,
              106,
              112,
              127,
              120,
              83,
              39,
              14,
              51,
              54,
              66,
              34,
              16,
              101,
              1,
              22,
              9,
              100,
              102,
              44,
              111,
              17,
              29,
              59,
              90,
              132,
              33,
              25,
              50,
              15,
              26
            }
          }
        }
      }
    },
    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 -0.55",
          "12 -0.57",
          "13 -0.1",
          "14 -0.2",
          "15 -0.2",
          "16 0.63",
          "17 0.27",
          "18 0.27",
          "19 0.27",
          "2 -0.34",
          "20 0.27",
          "21 0.41",
          "22 0.27",
          "23 -0.14",
          "25 0.44",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 0.12",
          "31 1.16",
          "32 0.23",
          "33 0.3",
          "34 -0.15",
          "35 0.31",
          "37 0.54",
          "38 -0.15",
          "39 0.09",
          "4 -0.34",
          "40 -0.15",
          "41 -0.14",
          "42 -0.15",
          "43 -0.15",
          "44 0.14",
          "45 0.1",
          "46 0.1",
          "47 0.1",
          "48 0.1",
          "49 0.1",
          "5 -0.57",
          "6 -0.57",
          "60 0.37",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.37",
          "7 -0.81",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 -0.81",
          "9 -0.49"
        }
      },
      {
        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 { 128, 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 11 donor",
          "1 12 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 cation",
          "1 9 donor",
          "5 1 10 25 32 33 rings",
          "6 12 32 33 34 35 38 rings",
          "6 23 26 27 28 29 30 rings",
          "6 36 39 40 41 42 43 rings",
          "6 7 8 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      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 40
    }
  }
}