PC-Compounds ::= {
  {
    id {
      id cid 53316282
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
        41,
        41,
        41,
        42,
        42,
        42,
        21,
        37,
        21,
        15,
        16,
        18,
        12,
        16,
        16,
        23,
        53,
        13,
        14,
        43,
        17,
        44,
        45,
        15,
        21,
        19,
        20,
        46,
        47,
        22,
        48,
        49,
        50,
        51,
        52,
        27,
        28,
        24,
        25,
        26,
        54,
        55,
        29,
        56,
        30,
        57,
        34,
        35,
        32,
        58,
        33,
        59,
        31,
        60,
        31,
        61,
        41,
        36,
        62,
        36,
        63,
        38,
        64,
        39,
        65,
        66,
        67,
        68,
        69,
        40,
        70,
        40,
        71,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 10,
        top 13,
        bottom 14,
        below 43,
        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
        },
        conformers {
          {
            x {
              { -203, 10, -2 },
              { -37562, 10, -4 },
              { -22394, 10, -4 },
              { -68794, 10, -4 },
              { -69209, 10, -4 },
              { -74285, 10, -4 },
              { 56236, 10, -4 },
              { 57483, 10, -4 },
              { 14141, 10, -4 },
              { 17885, 10, -4 },
              { -3497, 10, -4 },
              { 32273, 10, -4 },
              { 35639, 10, -4 },
              { 3681, 10, -3 },
              { 27948, 10, -4 },
              { 998, 10, -3 },
              { 28499, 10, -4 },
              { 4289, 10, -4 },
              { 31985, 10, -4 },
              { 31638, 10, -4 },
              { 51379, 10, -4 },
              { -3084, 10, -4 },
              { -9964, 10, -4 },
              { -16969, 10, -4 },
              { 396, 10, -3 },
              { -2442, 10, -3 },
              { 23612, 10, -4 },
              { 42568, 10, -4 },
              { -2381, 10, -3 },
              { -2879, 10, -4 },
              { -16763, 10, -4 },
              { 26518, 10, -4 },
              { 45475, 10, -4 },
              { -29372, 10, -4 },
              { -32879, 10, -4 },
              { 37449, 10, -4 },
              { 70381, 10, -4 },
              { -42783, 10, -4 },
              { -4629, 10, -3 },
              { -51242, 10, -4 },
              { -24074, 10, -4 },
              { -65578, 10, -4 },
              { 37502, 10, -4 },
              { 46477, 10, -4 },
              { 32551, 10, -4 },
              { 17625, 10, -4 },
              { 31381, 10, -4 },
              { -2551, 10, -4 },
              { 8652, 10, -4 },
              { 30118, 10, -4 },
              { 42621, 10, -4 },
              { 26539, 10, -4 },
              { -9186, 10, -4 },
              { -9366, 10, -4 },
              { -4991, 10, -4 },
              { -22606, 10, -4 },
              { 14755, 10, -4 },
              { 15075, 10, -4 },
              { 48908, 10, -4 },
              { -34632, 10, -4 },
              { 2697, 10, -4 },
              { 20271, 10, -4 },
              { 5399, 10, -3 },
              { -22902, 10, -4 },
              { -29203, 10, -4 },
              { 39713, 10, -4 },
              { 7305, 10, -3 },
              { 73197, 10, -4 },
              { 75697, 10, -4 },
              { -46434, 10, -4 },
              { -52808, 10, -4 }
            },
            y {
              { 38005, 10, -4 },
              { 28259, 10, -4 },
              { 37363, 10, -4 },
              { 7179, 10, -4 },
              { -921, 10, -3 },
              { -12833, 10, -4 },
              { -9693, 10, -4 },
              { -32361, 10, -4 },
              { -21184, 10, -4 },
              { -19433, 10, -4 },
              { -22546, 10, -4 },
              { -17523, 10, -4 },
              { -3092, 10, -4 },
              { -20782, 10, -4 },
              { -22494, 10, -4 },
              { -20891, 10, -4 },
              { 6809, 10, -4 },
              { -20545, 10, -4 },
              { -26278, 10, -4 },
              { 21051, 10, -4 },
              { -21918, 10, -4 },
              { -7444, 10, -4 },
              { -16811, 10, -4 },
              { -7285, 10, -4 },
              { 455, 10, -3 },
              { -14, 10, -1 },
              { 2773, 10, -3 },
              { 27551, 10, -4 },
              { 4868, 10, -4 },
              { 16703, 10, -4 },
              { 16862, 10, -4 },
              { 40911, 10, -4 },
              { 40731, 10, -4 },
              { -1004, 10, -4 },
              { -24389, 10, -4 },
              { 47411, 10, -4 },
              { -9158, 10, -4 },
              { 1604, 10, -4 },
              { -21783, 10, -4 },
              { -8787, 10, -4 },
              { 29856, 10, -4 },
              { -5998, 10, -4 },
              { -24267, 10, -4 },
              { -1424, 10, -4 },
              { -1317, 10, -4 },
              { 5516, 10, -4 },
              { 5398, 10, -4 },
              { -29096, 10, -4 },
              { -21373, 10, -4 },
              { -17997, 10, -4 },
              { -28722, 10, -4 },
              { -3517, 10, -3 },
              { -27566, 10, -4 },
              { -23632, 10, -4 },
              { -75, 10, -2 },
              { -16549, 10, -4 },
              { 4597, 10, -4 },
              { 22766, 10, -4 },
              { 22445, 10, -4 },
              { 4776, 10, -4 },
              { 25994, 10, -4 },
              { 46111, 10, -4 },
              { 45791, 10, -4 },
              { 7201, 10, -4 },
              { -34585, 10, -4 },
              { 57673, 10, -4 },
              { 115, 10, -3 },
              { -15629, 10, -4 },
              { -12068, 10, -4 },
              { 11799, 10, -4 },
              { -29944, 10, -4 }
            },
            z {
              { -7953, 10, -4 },
              { -16887, 10, -4 },
              { -2953, 10, -3 },
              { 8403, 10, -4 },
              { -5878, 10, -4 },
              { 14894, 10, -4 },
              { -6359, 10, -4 },
              { -1829, 10, -4 },
              { -8574, 10, -4 },
              { 15138, 10, -4 },
              { 7224, 10, -4 },
              { 12752, 10, -4 },
              { 16564, 10, -4 },
              { -1277, 10, -4 },
              { -11327, 10, -4 },
              { 4885, 10, -4 },
              { 7411, 10, -4 },
              { -19473, 10, -4 },
              { -25394, 10, -4 },
              { 1122, 10, -3 },
              { -3126, 10, -4 },
              { -19153, 10, -4 },
              { 18567, 10, -4 },
              { -17823, 10, -4 },
              { -20192, 10, -4 },
              { 15533, 10, -4 },
              { 20469, 10, -4 },
              { 5492, 10, -4 },
              { -17531, 10, -4 },
              { -199, 10, -2 },
              { -18569, 10, -4 },
              { 23991, 10, -4 },
              { 9014, 10, -4 },
              { 16602, 10, -4 },
              { 11652, 10, -4 },
              { 18263, 10, -4 },
              { -8489, 10, -4 },
              { 13791, 10, -4 },
              { 8841, 10, -4 },
              { 991, 10, -3 },
              { -18244, 10, -4 },
              { 6891, 10, -4 },
              { 19652, 10, -4 },
              { 16348, 10, -4 },
              { 26958, 10, -4 },
              { 782, 10, -3 },
              { -3062, 10, -4 },
              { -18803, 10, -4 },
              { -29474, 10, -4 },
              { -32308, 10, -4 },
              { -26204, 10, -4 },
              { -28746, 10, -4 },
              { 5, 10, -2 },
              { 27131, 10, -4 },
              { 21568, 10, -4 },
              { -17172, 10, -4 },
              { -21385, 10, -4 },
              { 25008, 10, -4 },
              { -1709, 10, -4 },
              { -1661, 10, -3 },
              { -20733, 10, -4 },
              { 31194, 10, -4 },
              { 4559, 10, -4 },
              { 19588, 10, -4 },
              { 10857, 10, -4 },
              { 21006, 10, -4 },
              { -10968, 10, -4 },
              { -16852, 10, -4 },
              { 621, 10, -4 },
              { 14661, 10, -4 },
              { 5838, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.06.29"
                },
                value sval "032D8ABA00000011"
              },
              {
                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 { 1075123, 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 { 35522, 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 {
                  "11445158 3 17918000490070552686",
                  "11479125 193 18058147588048029825",
                  "12107698 1 18130231471068560546",
                  "12156800 1 16661465352111213221",
                  "12788726 201 17532959146112038455",
                  "13636023 51 18340771554018717579",
                  "14020679 6 17907581324697023713",
                  "14068700 675 17749401351524215991",
                  "14705955 166 18113607967684927864",
                  "15131766 46 17700683223415135216",
                  "15629462 23 17479736014258774190",
                  "15840311 113 18412269454769654859",
                  "15849732 13 17132121221629209938",
                  "22121540 332 18261104188708002156",
                  "3493558 16 18201731656441783009",
                  "469060 322 17396955321206164682",
                  "5081480 168 17989209235973339220",
                  "5171179 24 18408597046070160965",
                  "6086070 43 18193828258811828499"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 79402, 10, -2 },
                  { 1433, 10, -2 },
                  { 541, 10, -2 },
                  { 278, 10, -2 },
                  { 1216, 10, -2 },
                  { 619, 10, -2 },
                  { 12, 10, -1 },
                  { -244, 10, -2 },
                  { -467, 10, -2 },
                  { -749, 10, -2 },
                  { -3, 10, -1 },
                  { 115, 10, -2 },
                  { 12, 10, -1 },
                  { 508, 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 { 1713785, 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 { 4368, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.06.29"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              17,
              51,
              151,
              43,
              137,
              89,
              128,
              164,
              30,
              159,
              46,
              146,
              130,
              155,
              9,
              117,
              127,
              156,
              77,
              44,
              19,
              54,
              143,
              55,
              85,
              20,
              61,
              144,
              15,
              158,
              35,
              157,
              14,
              132,
              162,
              114,
              98,
              87,
              150,
              70,
              47,
              116,
              2,
              49,
              123,
              37,
              36,
              131,
              141,
              34,
              68,
              80,
              69,
              160,
              32,
              16,
              90,
              81,
              62,
              18,
              111,
              4,
              121,
              97,
              161,
              149,
              135,
              145,
              113,
              115,
              74,
              79,
              64,
              71,
              103,
              6,
              95,
              148,
              22,
              67,
              48,
              107,
              59,
              165,
              76,
              29,
              66,
              147,
              28,
              84,
              10,
              140,
              25,
              40,
              13,
              125,
              94,
              104,
              42,
              88,
              5,
              60,
              58,
              11,
              45,
              52,
              122,
              133,
              100,
              3,
              138,
              72,
              102,
              109,
              26,
              119,
              112,
              8,
              50,
              24,
              21,
              126,
              106,
              96,
              1,
              73,
              99,
              27,
              56,
              78,
              134,
              105,
              33,
              83,
              124,
              75,
              31,
              129,
              65,
              23,
              57,
              82,
              12,
              53,
              153,
              118,
              142,
              38,
              101,
              41,
              39,
              63,
              152,
              163,
              7,
              91,
              154,
              110,
              93,
              120,
              86,
              92,
              166,
              139,
              136,
              108
            }
          }
        }
      }
    },
    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 {
          "55",
          "1 -0.34",
          "10 -0.7",
          "11 -0.82",
          "12 0.38",
          "14 -0.12",
          "15 -0.04",
          "16 0.55",
          "17 0.14",
          "18 0.51",
          "19 0.14",
          "2 -0.34",
          "20 -0.14",
          "21 0.71",
          "22 -0.14",
          "23 0.51",
          "24 -0.15",
          "25 -0.15",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 0.28",
          "38 -0.15",
          "39 -0.15",
          "4 -0.34",
          "40 -0.14",
          "41 1.16",
          "42 1.16",
          "5 -0.34",
          "53 0.4",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.34",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.43",
          "70 0.15",
          "71 0.15",
          "8 -0.57",
          "9 -0.52"
        }
      },
      {
        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 { 124, 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 {
          "7",
          "1 11 donor",
          "1 8 acceptor",
          "4 9 10 11 16 cation",
          "6 20 27 28 32 33 36 rings",
          "6 22 24 25 29 30 31 rings",
          "6 26 34 35 38 39 40 rings",
          "6 9 10 12 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      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
    }
  }
}