PC-Compounds ::= {
  {
    id {
      id cid 46861519
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
        23,
        27,
        37,
        40,
        14,
        20,
        36,
        13,
        19,
        20,
        12,
        14,
        42,
        9,
        21,
        26,
        10,
        31,
        30,
        36,
        63,
        16,
        17,
        18,
        14,
        15,
        41,
        22,
        23,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        24,
        25,
        21,
        52,
        53,
        27,
        54,
        55,
        28,
        56,
        29,
        57,
        31,
        32,
        58,
        30,
        59,
        30,
        60,
        33,
        34,
        61,
        35,
        62,
        35,
        64,
        65,
        37,
        38,
        39,
        66,
        40,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 6,
        top 14,
        bottom 15,
        below 41,
        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
        },
        conformers {
          {
            x {
              { 41407, 10, -4 },
              { -74585, 10, -4 },
              { 3037, 10, -3 },
              { 29781, 10, -4 },
              { -51452, 10, -4 },
              { 9496, 10, -4 },
              { 22754, 10, -4 },
              { 1862, 10, -3 },
              { 23219, 10, -4 },
              { 30394, 10, -4 },
              { -46548, 10, -4 },
              { 30356, 10, -4 },
              { 14813, 10, -4 },
              { 2343, 10, -3 },
              { 22546, 10, -4 },
              { 27237, 10, -4 },
              { 26436, 10, -4 },
              { 45328, 10, -4 },
              { -5016, 10, -4 },
              { 17577, 10, -4 },
              { 10049, 10, -4 },
              { 17071, 10, -4 },
              { 35707, 10, -4 },
              { -11681, 10, -4 },
              { -12193, 10, -4 },
              { 2269, 10, -3 },
              { 26253, 10, -4 },
              { -25523, 10, -4 },
              { -26035, 10, -4 },
              { -32701, 10, -4 },
              { 30233, 10, -4 },
              { 20575, 10, -4 },
              { 36166, 10, -4 },
              { 26545, 10, -4 },
              { 342, 10, -2 },
              { -54881, 10, -4 },
              { -69379, 10, -4 },
              { -79902, 10, -4 },
              { -92401, 10, -4 },
              { -90958, 10, -4 },
              { 6482, 10, -4 },
              { 16859, 10, -4 },
              { 32802, 10, -4 },
              { 16554, 10, -4 },
              { 29845, 10, -4 },
              { 31217, 10, -4 },
              { 15594, 10, -4 },
              { 29393, 10, -4 },
              { 51318, 10, -4 },
              { 48192, 10, -4 },
              { 48364, 10, -4 },
              { 6483, 10, -4 },
              { 185, 10, -3 },
              { 6918, 10, -4 },
              { 42474, 10, -4 },
              { -6187, 10, -4 },
              { -721, 10, -3 },
              { 24785, 10, -4 },
              { -29944, 10, -4 },
              { -31509, 10, -4 },
              { 14653, 10, -4 },
              { 42122, 10, -4 },
              { -51054, 10, -4 },
              { 25205, 10, -4 },
              { 38705, 10, -4 },
              { -78773, 10, -4 },
              { -101966, 10, -4 },
              { -98734, 10, -4 }
            },
            y {
              { -34635, 10, -4 },
              { 4068, 10, -4 },
              { -9776, 10, -4 },
              { 3958, 10, -4 },
              { -5193, 10, -4 },
              { -6865, 10, -4 },
              { -31274, 10, -4 },
              { 29557, 10, -4 },
              { 36921, 10, -4 },
              { 46864, 10, -4 },
              { -497, 10, -4 },
              { -33528, 10, -4 },
              { -20055, 10, -4 },
              { -19502, 10, -4 },
              { -25265, 10, -4 },
              { -47531, 10, -4 },
              { -22969, 10, -4 },
              { -32442, 10, -4 },
              { -5211, 10, -4 },
              { 4237, 10, -4 },
              { 17408, 10, -4 },
              { -26566, 10, -4 },
              { -29301, 10, -4 },
              { -7215, 10, -4 },
              { -163, 10, -3 },
              { 34529, 10, -4 },
              { -31549, 10, -4 },
              { -5638, 10, -4 },
              { -53, 10, -4 },
              { -2058, 10, -4 },
              { 45632, 10, -4 },
              { 30524, 10, -4 },
              { 53421, 10, -4 },
              { 38379, 10, -4 },
              { 49618, 10, -4 },
              { -2091, 10, -4 },
              { 1, 10, -4 },
              { -851, 10, -4 },
              { 1875, 10, -4 },
              { 4703, 10, -4 },
              { -27008, 10, -4 },
              { -3882, 10, -3 },
              { -49602, 10, -4 },
              { -48622, 10, -4 },
              { -55263, 10, -4 },
              { -2505, 10, -3 },
              { -2288, 10, -3 },
              { -12828, 10, -4 },
              { -34992, 10, -4 },
              { -39329, 10, -4 },
              { -2239, 10, -3 },
              { 18538, 10, -4 },
              { 1864, 10, -3 },
              { -24034, 10, -4 },
              { -29446, 10, -4 },
              { -9957, 10, -4 },
              { -29, 10, -3 },
              { -33531, 10, -4 },
              { -7352, 10, -4 },
              { 2681, 10, -4 },
              { 21798, 10, -4 },
              { 6216, 10, -3 },
              { 2082, 10, -4 },
              { 35677, 10, -4 },
              { 5551, 10, -3 },
              { -3301, 10, -4 },
              { 1767, 10, -4 },
              { 7111, 10, -4 }
            },
            z {
              { 3113, 10, -3 },
              { 11378, 10, -4 },
              { -10928, 10, -4 },
              { 1269, 10, -3 },
              { -18305, 10, -4 },
              { 6932, 10, -4 },
              { -15282, 10, -4 },
              { 982, 10, -3 },
              { 20071, 10, -4 },
              { 14954, 10, -4 },
              { 4207, 10, -4 },
              { -27441, 10, -4 },
              { 4527, 10, -4 },
              { -8031, 10, -4 },
              { 16415, 10, -4 },
              { -32843, 10, -4 },
              { -37829, 10, -4 },
              { -24331, 10, -4 },
              { 6229, 10, -4 },
              { 10884, 10, -4 },
              { 12444, 10, -4 },
              { 29505, 10, -4 },
              { 15889, 10, -4 },
              { -586, 10, -3 },
              { 17642, 10, -4 },
              { -2223, 10, -4 },
              { 38483, 10, -4 },
              { -6535, 10, -4 },
              { 16965, 10, -4 },
              { 4877, 10, -4 },
              { 1312, 10, -4 },
              { -15399, 10, -4 },
              { -8729, 10, -4 },
              { -25321, 10, -4 },
              { -22069, 10, -4 },
              { -6946, 10, -4 },
              { -442, 10, -3 },
              { -13271, 10, -4 },
              { -6999, 10, -4 },
              { 6405, 10, -4 },
              { 2791, 10, -4 },
              { -11885, 10, -4 },
              { -4205, 10, -3 },
              { -35052, 10, -4 },
              { -25522, 10, -4 },
              { -47474, 10, -4 },
              { -39463, 10, -4 },
              { -34979, 10, -4 },
              { -33152, 10, -4 },
              { -16296, 10, -4 },
              { -2126, 10, -3 },
              { 22725, 10, -4 },
              { 5327, 10, -4 },
              { 32274, 10, -4 },
              { 747, 10, -3 },
              { -1483, 10, -3 },
              { 27206, 10, -4 },
              { 49006, 10, -4 },
              { -16247, 10, -4 },
              { 2595, 10, -3 },
              { -17906, 10, -4 },
              { -63, 10, -2 },
              { 12961, 10, -4 },
              { -35768, 10, -4 },
              { -30017, 10, -4 },
              { -23756, 10, -4 },
              { -12061, 10, -4 },
              { 13515, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.05"
                },
                value sval "02CB0CCF00000001"
              },
              {
                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 { 121044, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 55933, 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 {
                  "10554248 39 18059561479156048437",
                  "10721379 63 18408608062825130545",
                  "11093857 51 17418100956986038462",
                  "11115154 58 18123207718224210837",
                  "11763715 3 17755860818796502482",
                  "12160290 23 17184197145778379840",
                  "12633046 712 17387434354048376257",
                  "12660671 118 18409446977412357368",
                  "12788726 201 17395592588460794096",
                  "14918310 93 18200297841876652650",
                  "15082195 135 18202010932273352625",
                  "15131766 46 18192417792633665957",
                  "15439362 3 18116997895889821736",
                  "15484559 13 18266459991235324324",
                  "23559900 14 18202284702026662375",
                  "376196 1 18050011283511127456",
                  "4046055 25 17696775275679992334",
                  "4058900 60 18116719710377811217",
                  "57527306 92 18409444783628373146",
                  "6086070 43 18117270355777228713",
                  "6609424 69 17968642861743180605",
                  "9962374 69 18337934750433744419"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 78339, 10, -2 },
                  { 17, 10, 0 },
                  { 746, 10, -2 },
                  { 377, 10, -2 },
                  { 6811, 10, -2 },
                  { 983, 10, -2 },
                  { 106, 10, -2 },
                  { -13, 10, -1 },
                  { 369, 10, -2 },
                  { -2004, 10, -2 },
                  { 185, 10, -2 },
                  { -644, 10, -2 },
                  { -46, 10, -1 },
                  { -44, 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 { 167639, 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 { 4361, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.05"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              138,
              154,
              45,
              15,
              70,
              135,
              158,
              54,
              137,
              136,
              152,
              51,
              56,
              36,
              131,
              46,
              87,
              143,
              134,
              66,
              147,
              78,
              133,
              19,
              114,
              115,
              110,
              75,
              53,
              38,
              24,
              167,
              101,
              29,
              161,
              23,
              148,
              72,
              50,
              28,
              81,
              43,
              84,
              14,
              113,
              42,
              150,
              103,
              108,
              149,
              160,
              132,
              86,
              82,
              89,
              32,
              8,
              159,
              76,
              59,
              35,
              141,
              95,
              126,
              119,
              145,
              63,
              85,
              164,
              124,
              118,
              64,
              99,
              98,
              21,
              52,
              127,
              130,
              166,
              83,
              57,
              165,
              33,
              120,
              77,
              168,
              140,
              117,
              91,
              4,
              68,
              121,
              80,
              111,
              116,
              20,
              30,
              107,
              41,
              144,
              162,
              93,
              105,
              12,
              62,
              18,
              79,
              102,
              55,
              88,
              11,
              48,
              153,
              169,
              13,
              112,
              106,
              122,
              71,
              26,
              47,
              104,
              100,
              61,
              2,
              125,
              146,
              25,
              123,
              155,
              44,
              92,
              156,
              31,
              3,
              69,
              94,
              139,
              65,
              74,
              142,
              109,
              10,
              163,
              16,
              17,
              129,
              97,
              22,
              67,
              40,
              58,
              128,
              5,
              27,
              73,
              39,
              7,
              96,
              157,
              60,
              34,
              37,
              6,
              49,
              90,
              151,
              9
            }
          }
        }
      }
    },
    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 {
          "53",
          "1 -0.08",
          "10 -0.23",
          "11 -0.55",
          "12 0.3",
          "13 0.54",
          "14 0.57",
          "15 -0.18",
          "19 0.12",
          "2 -0.08",
          "20 0.57",
          "21 0.32",
          "22 -0.15",
          "23 -0.11",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.11",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.12",
          "31 0.23",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.71",
          "37 -0.05",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.11",
          "42 0.37",
          "5 -0.57",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.48",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.37",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.73",
          "8 0.31",
          "9 -0.42"
        }
      },
      {
        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 { 12, 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 11 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "4 12 16 17 18 hydrophobe",
          "5 1 15 22 23 27 rings",
          "5 2 37 38 39 40 rings",
          "5 8 9 10 26 31 rings",
          "6 19 24 25 28 29 30 rings",
          "6 26 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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 4
    }
  }
}