PC-Compounds ::= {
  {
    id {
      id cid 56589237
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        39,
        39
      },
      aid2 {
        11,
        14,
        18,
        31,
        17,
        18,
        26,
        35,
        37,
        12,
        17,
        21,
        26,
        34,
        69,
        10,
        11,
        12,
        18,
        13,
        40,
        41,
        19,
        42,
        15,
        17,
        20,
        43,
        15,
        16,
        44,
        45,
        22,
        23,
        24,
        46,
        47,
        48,
        26,
        49,
        50,
        25,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        27,
        62,
        63,
        28,
        29,
        30,
        64,
        65,
        32,
        66,
        33,
        67,
        68,
        70,
        71,
        72,
        33,
        75,
        76,
        73,
        74,
        35,
        77,
        78,
        36,
        38,
        79,
        38,
        39,
        80,
        81,
        82,
        83
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 19,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 17,
        bottom 20,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 16,
        bottom 15,
        below 44,
        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,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83
        },
        conformers {
          {
            x {
              { 4228, 10, -4 },
              { -20047, 10, -4 },
              { 19763, 10, -4 },
              { -2491, 10, -4 },
              { -23376, 10, -4 },
              { -48193, 10, -4 },
              { 21293, 10, -4 },
              { -32878, 10, -4 },
              { 1598, 10, -4 },
              { -2479, 10, -4 },
              { -114, 10, -4 },
              { 15986, 10, -4 },
              { 807, 10, -4 },
              { 18259, 10, -4 },
              { 23342, 10, -4 },
              { 20884, 10, -4 },
              { 14814, 10, -4 },
              { -694, 10, -3 },
              { -14411, 10, -4 },
              { -9203, 10, -4 },
              { 3476, 10, -3 },
              { 15725, 10, -4 },
              { 13639, 10, -4 },
              { 35993, 10, -4 },
              { 45718, 10, -4 },
              { -22358, 10, -4 },
              { 44711, 10, -4 },
              { 51664, 10, -4 },
              { 37987, 10, -4 },
              { 53121, 10, -4 },
              { -29283, 10, -4 },
              { 36426, 10, -4 },
              { 40288, 10, -4 },
              { -46592, 10, -4 },
              { -53605, 10, -4 },
              { -64763, 10, -4 },
              { -55982, 10, -4 },
              { -66308, 10, -4 },
              { -5198, 10, -3 },
              { 296, 10, -3 },
              { -13108, 10, -4 },
              { 6116, 10, -4 },
              { 771, 10, -4 },
              { 23426, 10, -4 },
              { 33841, 10, -4 },
              { -13974, 10, -4 },
              { -19611, 10, -4 },
              { -20451, 10, -4 },
              { -10706, 10, -4 },
              { -5307, 10, -4 },
              { 36329, 10, -4 },
              { 3543, 10, -3 },
              { 20414, 10, -4 },
              { 4869, 10, -4 },
              { 1799, 10, -3 },
              { 2813, 10, -4 },
              { 17305, 10, -4 },
              { 1524, 10, -3 },
              { 41687, 10, -4 },
              { 3994, 10, -3 },
              { 38182, 10, -4 },
              { 45531, 10, -4 },
              { 55514, 10, -4 },
              { 6169, 10, -3 },
              { 46082, 10, -4 },
              { 3328, 10, -3 },
              { 55769, 10, -4 },
              { 61373, 10, -4 },
              { -31039, 10, -4 },
              { -39407, 10, -4 },
              { -27781, 10, -4 },
              { -28137, 10, -4 },
              { 32179, 10, -4 },
              { 41507, 10, -4 },
              { 2602, 10, -3 },
              { 42608, 10, -4 },
              { -51646, 10, -4 },
              { -46823, 10, -4 },
              { -71012, 10, -4 },
              { -73997, 10, -4 },
              { -4153, 10, -3 },
              { -53073, 10, -4 },
              { -58139, 10, -4 }
            },
            y {
              { 32512, 10, -4 },
              { 14164, 10, -4 },
              { -24624, 10, -4 },
              { 17083, 10, -4 },
              { -30671, 10, -4 },
              { -13002, 10, -4 },
              { -2065, 10, -4 },
              { -18062, 10, -4 },
              { 9395, 10, -4 },
              { -4607, 10, -4 },
              { 19658, 10, -4 },
              { 948, 10, -3 },
              { -15531, 10, -4 },
              { 32936, 10, -4 },
              { 20621, 10, -4 },
              { 45469, 10, -4 },
              { -14481, 10, -4 },
              { 14012, 10, -4 },
              { 2135, 10, -3 },
              { -16709, 10, -4 },
              { -1491, 10, -4 },
              { 5787, 10, -3 },
              { 44428, 10, -4 },
              { 47027, 10, -4 },
              { -4296, 10, -4 },
              { -22724, 10, -4 },
              { -17974, 10, -4 },
              { -29092, 10, -4 },
              { -20204, 10, -4 },
              { -41967, 10, -4 },
              { 18368, 10, -4 },
              { -33767, 10, -4 },
              { -45195, 10, -4 },
              { -22129, 10, -4 },
              { -13408, 10, -4 },
              { -5392, 10, -4 },
              { -4638, 10, -4 },
              { 303, 10, -4 },
              { -2648, 10, -4 },
              { -6925, 10, -4 },
              { -5221, 10, -4 },
              { 16697, 10, -4 },
              { -24991, 10, -4 },
              { 3367, 10, -3 },
              { 20895, 10, -4 },
              { 26506, 10, -4 },
              { 11923, 10, -4 },
              { 28027, 10, -4 },
              { -7357, 10, -4 },
              { -23674, 10, -4 },
              { 8107, 10, -4 },
              { -8915, 10, -4 },
              { 58724, 10, -4 },
              { 57585, 10, -4 },
              { 67055, 10, -4 },
              { 43328, 10, -4 },
              { 36116, 10, -4 },
              { 53552, 10, -4 },
              { 46229, 10, -4 },
              { 39697, 10, -4 },
              { 56881, 10, -4 },
              { 3186, 10, -4 },
              { -3104, 10, -4 },
              { -25857, 10, -4 },
              { -31238, 10, -4 },
              { -1191, 10, -3 },
              { -50263, 10, -4 },
              { -40868, 10, -4 },
              { -1148, 10, -3 },
              { 16985, 10, -4 },
              { 28975, 10, -4 },
              { 12353, 10, -4 },
              { -46953, 10, -4 },
              { -54447, 10, -4 },
              { -35125, 10, -4 },
              { -34149, 10, -4 },
              { -21581, 10, -4 },
              { -3253, 10, -3 },
              { -3828, 10, -4 },
              { 7155, 10, -4 },
              { 54, 10, -3 },
              { -11953, 10, -4 },
              { 5007, 10, -4 }
            },
            z {
              { -10327, 10, -4 },
              { 4512, 10, -4 },
              { 12993, 10, -4 },
              { 19242, 10, -4 },
              { -85, 10, -4 },
              { -7544, 10, -4 },
              { 7526, 10, -4 },
              { 16969, 10, -4 },
              { -3353, 10, -4 },
              { -7923, 10, -4 },
              { -14932, 10, -4 },
              { 1534, 10, -4 },
              { 2188, 10, -4 },
              { -7633, 10, -4 },
              { -57, 10, -3 },
              { 623, 10, -4 },
              { 7927, 10, -4 },
              { 8264, 10, -4 },
              { -20044, 10, -4 },
              { 13679, 10, -4 },
              { 13372, 10, -4 },
              { -6898, 10, -4 },
              { 14165, 10, -4 },
              { 3115, 10, -4 },
              { 3142, 10, -4 },
              { 9221, 10, -4 },
              { -2933, 10, -4 },
              { 4528, 10, -4 },
              { -14359, 10, -4 },
              { -3626, 10, -4 },
              { 14604, 10, -4 },
              { -20579, 10, -4 },
              { -11186, 10, -4 },
              { 14924, 10, -4 },
              { 4915, 10, -4 },
              { 5601, 10, -4 },
              { -14894, 10, -4 },
              { -7263, 10, -4 },
              { -28896, 10, -4 },
              { -17199, 10, -4 },
              { -10493, 10, -4 },
              { -23499, 10, -4 },
              { -3422, 10, -4 },
              { -17295, 10, -4 },
              { 2021, 10, -4 },
              { -2973, 10, -3 },
              { -21831, 10, -4 },
              { -13823, 10, -4 },
              { 19043, 10, -4 },
              { 21238, 10, -4 },
              { 1843, 10, -3 },
              { 21433, 10, -4 },
              { -16766, 10, -4 },
              { -8341, 10, -4 },
              { -1359, 10, -4 },
              { 12937, 10, -4 },
              { 20273, 10, -4 },
              { 20041, 10, -4 },
              { -6214, 10, -4 },
              { 10222, 10, -4 },
              { 7408, 10, -4 },
              { -487, 10, -3 },
              { 7932, 10, -4 },
              { 7576, 10, -4 },
              { 13717, 10, -4 },
              { -19575, 10, -4 },
              { 3026, 10, -4 },
              { -10779, 10, -4 },
              { 24481, 10, -4 },
              { 10727, 10, -4 },
              { 16815, 10, -4 },
              { 23668, 10, -4 },
              { -4002, 10, -4 },
              { -1693, 10, -3 },
              { -23739, 10, -4 },
              { -29626, 10, -4 },
              { 24619, 10, -4 },
              { 11499, 10, -4 },
              { 14277, 10, -4 },
              { -10535, 10, -4 },
              { -29508, 10, -4 },
              { -3455, 10, -3 },
              { -33717, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035F7BB500000009"
              },
              {
                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 { 805421, 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 { 55845, 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 17313944104806867793",
                  "10190108 129 17257961203084927056",
                  "11331351 85 18058449803436993793",
                  "11513181 2 18194683889654780639",
                  "12422481 6 17608622222939168457",
                  "131258 43 18128842797458849740",
                  "14068700 675 18131069282134100227",
                  "14790565 3 17327180356094506065",
                  "15081414 286 18409732880347519002",
                  "15420108 30 17618778507024610680",
                  "15664445 248 18410014373094942506",
                  "16067689 391 17763447432012396407",
                  "21223535 225 18267581300781944301",
                  "23536364 44 18117835508790364967",
                  "23559900 14 18408320016870087203",
                  "24771750 20 17755037615357464548",
                  "25223398 141 16372664303185040037",
                  "376196 1 17830169465349595144",
                  "38695281 34 17691411128295060912",
                  "5081480 168 18259981596142372631",
                  "508180 173 18115870707497727721",
                  "5265222 85 17252038615061608212"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 75742, 10, -2 },
                  { 1246, 10, -2 },
                  { 706, 10, -2 },
                  { 19, 10, -1 },
                  { 1544, 10, -2 },
                  { 742, 10, -2 },
                  { 65, 10, -2 },
                  { -1274, 10, -2 },
                  { 253, 10, -2 },
                  { -1107, 10, -2 },
                  { 75, 10, -2 },
                  { 152, 10, -2 },
                  { -28, 10, -2 },
                  { 192, 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 { 159987, 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 { 4216, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              9,
              157,
              35,
              54,
              41,
              150,
              116,
              65,
              10,
              156,
              105,
              16,
              109,
              127,
              102,
              71,
              141,
              51,
              29,
              151,
              96,
              121,
              63,
              114,
              50,
              113,
              68,
              103,
              1,
              75,
              132,
              142,
              97,
              44,
              6,
              122,
              67,
              91,
              98,
              22,
              107,
              136,
              152,
              56,
              18,
              112,
              52,
              33,
              34,
              39,
              140,
              93,
              5,
              24,
              47,
              133,
              77,
              134,
              27,
              73,
              90,
              28,
              31,
              11,
              85,
              74,
              78,
              145,
              135,
              146,
              123,
              125,
              137,
              60,
              86,
              148,
              62,
              129,
              17,
              26,
              95,
              25,
              30,
              87,
              38,
              64,
              124,
              88,
              106,
              131,
              130,
              84,
              23,
              149,
              45,
              81,
              40,
              143,
              7,
              83,
              20,
              120,
              99,
              57,
              126,
              70,
              92,
              12,
              104,
              14,
              61,
              144,
              94,
              154,
              76,
              111,
              37,
              46,
              72,
              147,
              110,
              58,
              36,
              43,
              108,
              15,
              100,
              13,
              138,
              80,
              155,
              2,
              119,
              128,
              32,
              66,
              55,
              139,
              8,
              21,
              69,
              82,
              53,
              117,
              19,
              115,
              42,
              101,
              79,
              118,
              48,
              49,
              89,
              3,
              59,
              153,
              4
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.56",
          "11 0.28",
          "12 -0.03",
          "13 0.06",
          "14 0.42",
          "15 -0.29",
          "17 0.57",
          "18 0.66",
          "2 -0.43",
          "20 0.06",
          "21 0.3",
          "25 0.14",
          "26 0.57",
          "27 -0.28",
          "28 0.14",
          "29 -0.29",
          "3 -0.57",
          "31 0.28",
          "32 0.14",
          "34 0.48",
          "35 -0.04",
          "36 -0.15",
          "37 -0.04",
          "38 -0.15",
          "39 0.18",
          "4 -0.57",
          "45 0.15",
          "5 -0.57",
          "6 -0.28",
          "66 0.15",
          "69 0.37",
          "7 -0.47",
          "79 0.15",
          "8 -0.73",
          "80 0.15",
          "9 0.2"
        }
      },
      {
        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 { 13, 10, 0 }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "4 16 22 23 24 hydrophobe",
          "5 6 35 36 37 38 rings",
          "6 1 9 11 12 14 15 rings",
          "6 27 28 29 30 32 33 rings",
          "6 7 9 10 12 13 17 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}