PC-Compounds ::= {
  {
    id {
      id cid 73673615
    },
    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
      },
      element {
        n,
        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,
        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,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        8,
        9,
        12,
        10,
        11,
        17,
        14,
        15,
        18,
        13,
        16,
        47,
        16,
        19,
        19,
        24,
        25,
        65,
        66,
        10,
        32,
        33,
        11,
        34,
        35,
        36,
        37,
        38,
        39,
        13,
        21,
        19,
        16,
        40,
        41,
        20,
        42,
        43,
        44,
        45,
        46,
        23,
        48,
        49,
        22,
        50,
        51,
        24,
        52,
        25,
        53,
        54,
        26,
        27,
        55,
        56,
        57,
        28,
        29,
        30,
        58,
        31,
        59,
        60,
        61,
        62,
        31,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 34855, 10, -4 },
              { 47113, 10, -4 },
              { -22917, 10, -4 },
              { 8119, 10, -4 },
              { -732, 10, -4 },
              { 16675, 10, -4 },
              { -5369, 10, -4 },
              { 49454, 10, -4 },
              { 27314, 10, -4 },
              { 54064, 10, -4 },
              { 32635, 10, -4 },
              { 28858, 10, -4 },
              { 16819, 10, -4 },
              { -13371, 10, -4 },
              { -30333, 10, -4 },
              { -2211, 10, -4 },
              { 51991, 10, -4 },
              { -3202, 10, -3 },
              { 11077, 10, -4 },
              { -21821, 10, -4 },
              { 34728, 10, -4 },
              { -17801, 10, -4 },
              { -38579, 10, -4 },
              { 28388, 10, -4 },
              { -9019, 10, -4 },
              { -31582, 10, -4 },
              { -51852, 10, -4 },
              { -37857, 10, -4 },
              { -17365, 10, -4 },
              { -58129, 10, -4 },
              { -51131, 10, -4 },
              { 54256, 10, -4 },
              { 52762, 10, -4 },
              { 28258, 10, -4 },
              { 16617, 10, -4 },
              { 64881, 10, -4 },
              { 52335, 10, -4 },
              { 30203, 10, -4 },
              { 27423, 10, -4 },
              { -8858, 10, -4 },
              { -18491, 10, -4 },
              { -39413, 10, -4 },
              { -33628, 10, -4 },
              { 47061, 10, -4 },
              { 50268, 10, -4 },
              { 62729, 10, -4 },
              { 9157, 10, -4 },
              { -26919, 10, -4 },
              { -39635, 10, -4 },
              { -27691, 10, -4 },
              { -12888, 10, -4 },
              { 44071, 10, -4 },
              { -26862, 10, -4 },
              { -12315, 10, -4 },
              { 32883, 10, -4 },
              { 122, 10, -4 },
              { -14329, 10, -4 },
              { -57463, 10, -4 },
              { -3255, 10, -3 },
              { -13807, 10, -4 },
              { -10852, 10, -4 },
              { -1616, 10, -3 },
              { -68466, 10, -4 },
              { -56018, 10, -4 },
              { 948, 10, -4 },
              { -172, 10, -4 }
            },
            y {
              { 1325, 10, -4 },
              { -23917, 10, -4 },
              { 2047, 10, -4 },
              { 7549, 10, -4 },
              { 27918, 10, -4 },
              { 39724, 10, -4 },
              { -4497, 10, -3 },
              { 289, 10, -4 },
              { -9203, 10, -4 },
              { -13846, 10, -4 },
              { -23027, 10, -4 },
              { 13894, 10, -4 },
              { 15893, 10, -4 },
              { 9174, 10, -4 },
              { -7823, 10, -4 },
              { 152, 10, -2 },
              { -37331, 10, -4 },
              { 11529, 10, -4 },
              { 28497, 10, -4 },
              { -20326, 10, -4 },
              { 2533, 10, -3 },
              { -26686, 10, -4 },
              { 568, 10, -3 },
              { 37606, 10, -4 },
              { -39119, 10, -4 },
              { 4444, 10, -4 },
              { 1468, 10, -4 },
              { -1005, 10, -4 },
              { 8884, 10, -4 },
              { -3981, 10, -4 },
              { -5218, 10, -4 },
              { 7321, 10, -4 },
              { 2751, 10, -4 },
              { -772, 10, -3 },
              { -8889, 10, -4 },
              { -14467, 10, -4 },
              { -15623, 10, -4 },
              { -25097, 10, -4 },
              { -30517, 10, -4 },
              { 2481, 10, -4 },
              { 16889, 10, -4 },
              { -11147, 10, -4 },
              { -3723, 10, -4 },
              { -44811, 10, -4 },
              { -39992, 10, -4 },
              { -38098, 10, -4 },
              { -2438, 10, -4 },
              { 2074, 10, -3 },
              { 15008, 10, -4 },
              { -27572, 10, -4 },
              { -18207, 10, -4 },
              { 24978, 10, -4 },
              { -29337, 10, -4 },
              { -19431, 10, -4 },
              { 46581, 10, -4 },
              { -36513, 10, -4 },
              { -4665, 10, -3 },
              { 2393, 10, -4 },
              { -2053, 10, -4 },
              { 8291, 10, -4 },
              { 242, 10, -3 },
              { 19318, 10, -4 },
              { -7256, 10, -4 },
              { -9463, 10, -4 },
              { -5282, 10, -3 },
              { -38151, 10, -4 }
            },
            z {
              { -3628, 10, -4 },
              { -8967, 10, -4 },
              { 14493, 10, -4 },
              { 10872, 10, -4 },
              { 12569, 10, -4 },
              { 449, 10, -4 },
              { -137, 10, -4 },
              { -4501, 10, -4 },
              { -10548, 10, -4 },
              { -86, 10, -3 },
              { -6701, 10, -4 },
              { -2268, 10, -4 },
              { 4397, 10, -4 },
              { 23109, 10, -4 },
              { 22284, 10, -4 },
              { 15583, 10, -4 },
              { -5775, 10, -4 },
              { 8146, 10, -4 },
              { 5605, 10, -4 },
              { 24502, 10, -4 },
              { -7616, 10, -4 },
              { 11156, 10, -4 },
              { -4079, 10, -4 },
              { -6006, 10, -4 },
              { 12708, 10, -4 },
              { -16081, 10, -4 },
              { -3279, 10, -4 },
              { -27283, 10, -4 },
              { -17181, 10, -4 },
              { -14481, 10, -4 },
              { -26484, 10, -4 },
              { 2418, 10, -4 },
              { -14673, 10, -4 },
              { -21386, 10, -4 },
              { -8251, 10, -4 },
              { -2561, 10, -4 },
              { 9842, 10, -4 },
              { 381, 10, -3 },
              { -12789, 10, -4 },
              { 30531, 10, -4 },
              { 29026, 10, -4 },
              { 17146, 10, -4 },
              { 31921, 10, -4 },
              { -12083, 10, -4 },
              { 4717, 10, -4 },
              { -781, 10, -3 },
              { 12089, 10, -4 },
              { 5067, 10, -4 },
              { 15279, 10, -4 },
              { 30283, 10, -4 },
              { 30465, 10, -4 },
              { -13131, 10, -4 },
              { 5553, 10, -4 },
              { 5024, 10, -4 },
              { -10174, 10, -4 },
              { 18163, 10, -4 },
              { 1863, 10, -3 },
              { 5983, 10, -4 },
              { -36709, 10, -4 },
              { -27533, 10, -4 },
              { -11241, 10, -4 },
              { -14132, 10, -4 },
              { -1386, 10, -3 },
              { -35205, 10, -4 },
              { 1394, 10, -4 },
              { -5649, 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 "04642B8F00000001"
              },
              {
                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 { 724402, 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 { 61412, 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 {
                  "10622 236 18130500829963296663",
                  "11135926 11 18266196087639825540",
                  "11285246 1 18190451675735467781",
                  "11513181 2 17477768975051539670",
                  "11578080 2 17896611767389275812",
                  "11720765 8 18200293477282979844",
                  "12539773 59 17198559047832323563",
                  "14068700 675 18059006169300255208",
                  "14114206 34 17903669313843184886",
                  "19315092 285 17275095125003316818",
                  "20764821 26 18340775939064632374",
                  "20775438 99 17839428388433031151",
                  "21304303 94 18267566074510813671",
                  "21315764 371 16271928207837706966",
                  "21344244 181 18263915709224600411",
                  "21792938 131 17201050821425046199",
                  "21857420 4 16096224922489715037",
                  "21987440 362 16158721305221030028",
                  "23559900 14 18337964492828997008",
                  "238 59 18263063505728367699",
                  "3027735 51 17975697182111509962",
                  "3388396 114 18048600318141325870",
                  "3729539 64 18261951843422216771",
                  "38570 142 11314597455055418120",
                  "3882209 13 17394147855910405826",
                  "4015057 19 18410013255796628249",
                  "4403749 210 17546718713869456136",
                  "46194498 28 17387434521220056844",
                  "463206 1 17845929727683552095",
                  "50009960 94 14258773063914223517",
                  "613672 6 18336832996669055074",
                  "66674814 147 18340201899800941458"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6031, 10, -1 },
                  { 1162, 10, -2 },
                  { 492, 10, -2 },
                  { 239, 10, -2 },
                  { 112, 10, -2 },
                  { 221, 10, -2 },
                  { -3, 10, -2 },
                  { 47, 10, -1 },
                  { 724, 10, -2 },
                  { 591, 10, -2 },
                  { -91, 10, -2 },
                  { -388, 10, -2 },
                  { 43, 10, -2 },
                  { 13, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1274481, 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 { 3319, 10, -1 }
              }
            }
          }
        },
        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,
              103,
              63,
              99,
              27,
              123,
              112,
              4,
              81,
              88,
              55,
              28,
              116,
              45,
              36,
              119,
              76,
              97,
              30,
              3,
              69,
              110,
              65,
              2,
              117,
              101,
              56,
              6,
              67,
              44,
              108,
              60,
              29,
              43,
              100,
              62,
              73,
              93,
              105,
              98,
              96,
              87,
              80,
              51,
              74,
              15,
              5,
              90,
              26,
              102,
              58,
              39,
              46,
              23,
              122,
              78,
              34,
              71,
              121,
              82,
              50,
              13,
              111,
              9,
              41,
              92,
              19,
              118,
              83,
              24,
              64,
              42,
              91,
              25,
              86,
              37,
              106,
              115,
              68,
              20,
              85,
              57,
              33,
              59,
              75,
              31,
              17,
              70,
              107,
              22,
              79,
              14,
              7,
              40,
              114,
              48,
              120,
              109,
              35,
              124,
              77,
              84,
              10,
              126,
              125,
              61,
              53,
              47,
              8,
              38,
              72,
              32,
              104,
              21,
              16,
              11,
              18,
              89,
              95,
              66,
              54,
              12,
              113,
              49,
              52,
              94
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.84",
          "10 0.27",
          "11 0.27",
          "12 0.1",
          "13 -0.15",
          "14 0.45",
          "15 0.27",
          "16 0.01",
          "17 0.27",
          "18 0.41",
          "19 0.48",
          "2 -0.81",
          "21 -0.15",
          "23 -0.14",
          "24 0.16",
          "25 0.27",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 0.14",
          "3 -0.81",
          "30 -0.15",
          "31 -0.15",
          "4 0.03",
          "47 0.27",
          "5 -0.57",
          "52 0.15",
          "55 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "63 0.15",
          "64 0.15",
          "65 0.36",
          "66 0.36",
          "7 -0.99",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 102, 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 1 cation",
          "1 2 cation",
          "1 3 cation",
          "1 4 donor",
          "1 7 cation",
          "1 7 donor",
          "3 4 5 16 cation",
          "3 5 6 19 cation",
          "5 4 5 13 16 19 rings",
          "6 1 2 8 9 10 11 rings",
          "6 23 26 27 28 30 31 rings",
          "6 6 12 13 19 21 24 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 3
    }
  }
}