PC-Compounds ::= {
  {
    id {
      id cid 70679947
    },
    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 {
        o,
        o,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38
      },
      aid2 {
        15,
        21,
        8,
        15,
        50,
        14,
        16,
        52,
        21,
        25,
        61,
        23,
        24,
        65,
        33,
        34,
        73,
        9,
        10,
        39,
        11,
        40,
        41,
        12,
        42,
        43,
        13,
        44,
        45,
        13,
        46,
        47,
        48,
        49,
        15,
        17,
        18,
        19,
        21,
        51,
        53,
        54,
        55,
        56,
        57,
        58,
        20,
        59,
        60,
        22,
        23,
        24,
        27,
        62,
        29,
        26,
        63,
        64,
        28,
        66,
        67,
        31,
        68,
        30,
        34,
        32,
        69,
        33,
        35,
        32,
        70,
        71,
        36,
        72,
        37,
        74,
        38,
        75,
        38,
        76,
        77
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 4,
        top 19,
        bottom 21,
        below 51,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -21011, 10, -4 },
              { -1487, 10, -4 },
              { -36809, 10, -4 },
              { -22761, 10, -4 },
              { 1171, 10, -3 },
              { 2804, 10, -3 },
              { 50105, 10, -4 },
              { -3886, 10, -3 },
              { -49664, 10, -4 },
              { -4223, 10, -3 },
              { -63692, 10, -4 },
              { -5627, 10, -3 },
              { -66855, 10, -4 },
              { -27397, 10, -4 },
              { -27914, 10, -4 },
              { -9516, 10, -4 },
              { -17421, 10, -4 },
              { -4132, 10, -3 },
              { -6878, 10, -4 },
              { 672, 10, -3 },
              { 414, 10, -4 },
              { 10489, 10, -4 },
              { 17722, 10, -4 },
              { 2391, 10, -3 },
              { 22544, 10, -4 },
              { 29805, 10, -4 },
              { 3749, 10, -4 },
              { 36127, 10, -4 },
              { 30956, 10, -4 },
              { 31232, 10, -4 },
              { 10669, 10, -4 },
              { 24064, 10, -4 },
              { 40184, 10, -4 },
              { 47739, 10, -4 },
              { 2001, 10, -3 },
              { 38468, 10, -4 },
              { 18165, 10, -4 },
              { 27265, 10, -4 },
              { -2941, 10, -3 },
              { -49417, 10, -4 },
              { -47599, 10, -4 },
              { -34887, 10, -4 },
              { -4153, 10, -3 },
              { -6458, 10, -3 },
              { -71087, 10, -4 },
              { -58474, 10, -4 },
              { -56748, 10, -4 },
              { -67471, 10, -4 },
              { -76681, 10, -4 },
              { -42358, 10, -4 },
              { -8172, 10, -4 },
              { -29361, 10, -4 },
              { -15893, 10, -4 },
              { -21991, 10, -4 },
              { -8125, 10, -4 },
              { -40869, 10, -4 },
              { -45667, 10, -4 },
              { -48385, 10, -4 },
              { -14509, 10, -4 },
              { -7683, 10, -4 },
              { 128, 10, -2 },
              { 19154, 10, -4 },
              { 18635, 10, -4 },
              { 29399, 10, -4 },
              { 37351, 10, -4 },
              { 22816, 10, -4 },
              { 37644, 10, -4 },
              { -6686, 10, -4 },
              { 41389, 10, -4 },
              { 5527, 10, -4 },
              { 29251, 10, -4 },
              { 54527, 10, -4 },
              { 57977, 10, -4 },
              { 1279, 10, -3 },
              { 4554, 10, -3 },
              { 9515, 10, -4 },
              { 25629, 10, -4 }
            },
            y {
              { 3583, 10, -4 },
              { 38895, 10, -4 },
              { -33, 10, -3 },
              { 21979, 10, -4 },
              { 21888, 10, -4 },
              { 1766, 10, -4 },
              { -4385, 10, -4 },
              { -14333, 10, -4 },
              { -16164, 10, -4 },
              { -22225, 10, -4 },
              { -1313, 10, -3 },
              { -19181, 10, -4 },
              { -21182, 10, -4 },
              { 22205, 10, -4 },
              { 7643, 10, -4 },
              { 16085, 10, -4 },
              { 30466, 10, -4 },
              { 2858, 10, -3 },
              { 11238, 10, -4 },
              { 486, 10, -3 },
              { 26979, 10, -4 },
              { -8227, 10, -4 },
              { 10754, 10, -4 },
              { -9914, 10, -4 },
              { 30367, 10, -4 },
              { 24773, 10, -4 },
              { -1883, 10, -3 },
              { 11314, 10, -4 },
              { -21722, 10, -4 },
              { -1316, 10, -4 },
              { -30702, 10, -4 },
              { -32103, 10, -4 },
              { -10994, 10, -4 },
              { 91, 10, -2 },
              { -5456, 10, -4 },
              { -2466, 10, -3 },
              { -19092, 10, -4 },
              { -28528, 10, -4 },
              { -18222, 10, -4 },
              { -26544, 10, -4 },
              { -9797, 10, -4 },
              { -20093, 10, -4 },
              { -32958, 10, -4 },
              { -242, 10, -3 },
              { -15392, 10, -4 },
              { -25714, 10, -4 },
              { -8889, 10, -4 },
              { -31831, 10, -4 },
              { -18265, 10, -4 },
              { 3788, 10, -4 },
              { 7419, 10, -4 },
              { 16693, 10, -4 },
              { 40587, 10, -4 },
              { 3221, 10, -3 },
              { 25421, 10, -4 },
              { 39177, 10, -4 },
              { 27948, 10, -4 },
              { 23757, 10, -4 },
              { 3921, 10, -4 },
              { 19629, 10, -4 },
              { 11826, 10, -4 },
              { 20534, 10, -4 },
              { 40339, 10, -4 },
              { 31392, 10, -4 },
              { 3459, 10, -4 },
              { 24034, 10, -4 },
              { 31815, 10, -4 },
              { -17897, 10, -4 },
              { -22815, 10, -4 },
              { -38905, 10, -4 },
              { -41404, 10, -4 },
              { 15893, 10, -4 },
              { -8853, 10, -4 },
              { 1753, 10, -4 },
              { -32014, 10, -4 },
              { -22344, 10, -4 },
              { -3907, 10, -3 }
            },
            z {
              { 19591, 10, -4 },
              { -7999, 10, -4 },
              { 3179, 10, -4 },
              { -8687, 10, -4 },
              { 626, 10, -4 },
              { -30851, 10, -4 },
              { 7505, 10, -4 },
              { 6153, 10, -4 },
              { 16864, 10, -4 },
              { -6543, 10, -4 },
              { 116, 10, -2 },
              { -11769, 10, -4 },
              { -966, 10, -4 },
              { 525, 10, -3 },
              { 10237, 10, -4 },
              { -9548, 10, -4 },
              { 13427, 10, -4 },
              { 5517, 10, -4 },
              { -23879, 10, -4 },
              { -25503, 10, -4 },
              { -5612, 10, -4 },
              { -21375, 10, -4 },
              { -31294, 10, -4 },
              { -24847, 10, -4 },
              { 4994, 10, -4 },
              { 17204, 10, -4 },
              { -14997, 10, -4 },
              { 14637, 10, -4 },
              { -2225, 10, -3 },
              { 18999, 10, -4 },
              { -12337, 10, -4 },
              { -15917, 10, -4 },
              { 14392, 10, -4 },
              { 7597, 10, -4 },
              { 26447, 10, -4 },
              { 16871, 10, -4 },
              { 29004, 10, -4 },
              { 2428, 10, -3 },
              { 10149, 10, -4 },
              { 20422, 10, -4 },
              { 2555, 10, -3 },
              { -14406, 10, -4 },
              { -4362, 10, -4 },
              { 9405, 10, -4 },
              { 19366, 10, -4 },
              { -2029, 10, -3 },
              { -15517, 10, -4 },
              { 1596, 10, -4 },
              { -4843, 10, -4 },
              { -4243, 10, -4 },
              { -2993, 10, -4 },
              { -14382, 10, -4 },
              { 9582, 10, -4 },
              { 23297, 10, -4 },
              { 16118, 10, -4 },
              { 2737, 10, -4 },
              { 15562, 10, -4 },
              { -1327, 10, -4 },
              { -2685, 10, -3 },
              { -30927, 10, -4 },
              { 1422, 10, -4 },
              { -35673, 10, -4 },
              { 7294, 10, -4 },
              { -3496, 10, -4 },
              { -34398, 10, -4 },
              { 25622, 10, -4 },
              { 20259, 10, -4 },
              { -12127, 10, -4 },
              { -25012, 10, -4 },
              { -7402, 10, -4 },
              { -13738, 10, -4 },
              { 2633, 10, -4 },
              { 3011, 10, -4 },
              { 30176, 10, -4 },
              { 13187, 10, -4 },
              { 34724, 10, -4 },
              { 26367, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04367D8B00000001"
              },
              {
                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 { 631471, 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 { 81384, 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 {
                  "11112662 9 18057323005575855634",
                  "11578080 2 17845383167494189513",
                  "11607047 403 18341056310968069030",
                  "12156800 1 16813229000957872716",
                  "12422481 6 17632292410809218589",
                  "14068700 675 17168133525630326592",
                  "14840074 17 18270673303013772651",
                  "161222 10 17531250526084567491",
                  "19315092 285 17315325116928315250",
                  "19319366 153 17978215394864043184",
                  "20764821 26 18127981814501447867",
                  "20771845 35 17561084657592029119",
                  "20775530 9 16880470368603330882",
                  "22223350 30 17838637569253068161",
                  "3459 110 17988354875898070295",
                  "35225 105 16556473132576729256",
                  "392239 28 18059564828006744775",
                  "463206 1 15649342873987554928",
                  "469060 322 17271686673037335135",
                  "563151 248 17983567787809311592",
                  "6823239 73 18058743389778224296"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 74538, 10, -2 },
                  { 1129, 10, -2 },
                  { 446, 10, -2 },
                  { 342, 10, -2 },
                  { 1665, 10, -2 },
                  { 146, 10, -2 },
                  { 1, 10, 0 },
                  { -687, 10, -2 },
                  { -501, 10, -2 },
                  { 32, 10, -2 },
                  { -5, 10, -2 },
                  { -349, 10, -2 },
                  { -125, 10, -2 },
                  { 1, 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 { 1608279, 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 { 409, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              46,
              203,
              144,
              157,
              183,
              87,
              95,
              118,
              68,
              197,
              200,
              81,
              207,
              110,
              91,
              187,
              111,
              114,
              198,
              193,
              123,
              166,
              24,
              116,
              167,
              206,
              134,
              160,
              177,
              101,
              156,
              129,
              40,
              154,
              85,
              165,
              212,
              96,
              84,
              120,
              168,
              186,
              201,
              122,
              149,
              202,
              78,
              209,
              70,
              213,
              103,
              16,
              6,
              139,
              182,
              35,
              217,
              73,
              2,
              188,
              171,
              164,
              63,
              130,
              148,
              135,
              112,
              147,
              172,
              57,
              189,
              128,
              205,
              61,
              215,
              124,
              75,
              49,
              143,
              98,
              204,
              176,
              55,
              117,
              180,
              163,
              136,
              132,
              97,
              13,
              60,
              119,
              194,
              192,
              102,
              15,
              155,
              44,
              127,
              20,
              131,
              58,
              88,
              37,
              3,
              65,
              31,
              109,
              211,
              18,
              196,
              59,
              150,
              191,
              151,
              105,
              79,
              161,
              107,
              137,
              62,
              199,
              184,
              23,
              121,
              126,
              181,
              89,
              173,
              26,
              178,
              67,
              41,
              22,
              174,
              175,
              92,
              80,
              86,
              140,
              8,
              113,
              19,
              76,
              38,
              208,
              10,
              162,
              39,
              90,
              53,
              138,
              108,
              185,
              104,
              17,
              51,
              146,
              169,
              30,
              153,
              99,
              4,
              50,
              195,
              216,
              48,
              69,
              36,
              66,
              142,
              159,
              11,
              145,
              125,
              21,
              74,
              54,
              42,
              29,
              82,
              9,
              72,
              71,
              141,
              214,
              158,
              93,
              43,
              33,
              152,
              210,
              47,
              56,
              25,
              14,
              7,
              64,
              34,
              27,
              133,
              190,
              115,
              77,
              83,
              170,
              5,
              28,
              32,
              12,
              94,
              52,
              106,
              45,
              179,
              100
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.57",
          "14 0.33",
          "15 0.57",
          "16 0.33",
          "19 0.18",
          "2 -0.57",
          "20 -0.18",
          "21 0.57",
          "23 -0.3",
          "24 -0.15",
          "25 0.3",
          "26 0.18",
          "27 -0.15",
          "28 -0.18",
          "29 -0.15",
          "3 -0.73",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.3",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "4 -0.9",
          "5 -0.73",
          "50 0.37",
          "52 0.36",
          "6 0.03",
          "61 0.37",
          "62 0.15",
          "65 0.27",
          "68 0.15",
          "69 0.15",
          "7 0.03",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.27",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "8 0.3"
        }
      },
      {
        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 { 132, 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 {
          "16",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "3 14 17 18 hydrophobe",
          "5 6 20 22 23 24 rings",
          "5 7 28 30 33 34 rings",
          "6 22 24 27 29 31 32 rings",
          "6 30 33 35 36 37 38 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}