PC-Compounds ::= {
  {
    id {
      id cid 46374089
    },
    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
      },
      element {
        s,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        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,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        21,
        26,
        34,
        17,
        25,
        8,
        9,
        14,
        16,
        17,
        58,
        19,
        22,
        25,
        10,
        40,
        41,
        11,
        42,
        43,
        12,
        44,
        45,
        13,
        46,
        47,
        13,
        48,
        49,
        50,
        51,
        15,
        52,
        53,
        16,
        54,
        55,
        56,
        57,
        18,
        20,
        23,
        20,
        21,
        59,
        24,
        27,
        60,
        61,
        24,
        62,
        63,
        26,
        28,
        29,
        30,
        31,
        64,
        32,
        65,
        33,
        66,
        35,
        36,
        34,
        67,
        34,
        68,
        37,
        69,
        38,
        70,
        39,
        71,
        39,
        72,
        73
      },
      order {
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 26,
        ltop 1,
        lbottom 25,
        right 28,
        rtop 31,
        rbottom 64,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -3746, 10, -3 },
              { 11671, 10, -4 },
              { 19227, 10, -4 },
              { -27355, 10, -4 },
              { 59297, 10, -4 },
              { 22958, 10, -4 },
              { -1355, 10, -3 },
              { 55981, 10, -4 },
              { 63267, 10, -4 },
              { 68486, 10, -4 },
              { 75693, 10, -4 },
              { 73952, 10, -4 },
              { 73106, 10, -4 },
              { 4794, 10, -3 },
              { 47398, 10, -4 },
              { 35632, 10, -4 },
              { 15683, 10, -4 },
              { 264, 10, -3 },
              { -11656, 10, -4 },
              { 62, 10, -3 },
              { -21833, 10, -4 },
              { -1777, 10, -4 },
              { -7543, 10, -4 },
              { -19708, 10, -4 },
              { -25978, 10, -4 },
              { -38174, 10, -4 },
              { 1809, 10, -4 },
              { -49709, 10, -4 },
              { 15105, 10, -4 },
              { -8153, 10, -4 },
              { -62663, 10, -4 },
              { 18436, 10, -4 },
              { -4822, 10, -4 },
              { 8472, 10, -4 },
              { -66224, 10, -4 },
              { -71381, 10, -4 },
              { -78505, 10, -4 },
              { -83661, 10, -4 },
              { -87223, 10, -4 },
              { 5074, 10, -3 },
              { 49109, 10, -4 },
              { 54888, 10, -4 },
              { 65651, 10, -4 },
              { 66244, 10, -4 },
              { 7639, 10, -3 },
              { 84101, 10, -4 },
              { 78729, 10, -4 },
              { 6872, 10, -3 },
              { 8443, 10, -3 },
              { 80455, 10, -4 },
              { 63311, 10, -4 },
              { 38561, 10, -4 },
              { 49076, 10, -4 },
              { 56694, 10, -4 },
              { 46605, 10, -4 },
              { 3644, 10, -3 },
              { 35755, 10, -4 },
              { 19142, 10, -4 },
              { 8926, 10, -4 },
              { -3822, 10, -4 },
              { 6541, 10, -4 },
              { -6238, 10, -4 },
              { -27533, 10, -4 },
              { -50087, 10, -4 },
              { 22956, 10, -4 },
              { -18635, 10, -4 },
              { 28789, 10, -4 },
              { -12575, 10, -4 },
              { -59535, 10, -4 },
              { -6875, 10, -3 },
              { -81279, 10, -4 },
              { -90451, 10, -4 },
              { -96785, 10, -4 }
            },
            y {
              { -15999, 10, -4 },
              { 46936, 10, -4 },
              { -35398, 10, -4 },
              { 18723, 10, -4 },
              { -3647, 10, -4 },
              { -1251, 10, -3 },
              { 403, 10, -3 },
              { -13314, 10, -4 },
              { 9567, 10, -4 },
              { -1901, 10, -3 },
              { 978, 10, -3 },
              { -10948, 10, -4 },
              { 422, 10, -3 },
              { -216, 10, -3 },
              { -1397, 10, -3 },
              { -13006, 10, -4 },
              { -23926, 10, -4 },
              { -21708, 10, -4 },
              { -7795, 10, -4 },
              { -10257, 10, -4 },
              { -17331, 10, -4 },
              { 1217, 10, -3 },
              { -31017, 10, -4 },
              { -28862, 10, -4 },
              { 8558, 10, -4 },
              { 992, 10, -4 },
              { 2144, 10, -3 },
              { 7693, 10, -4 },
              { 2515, 10, -3 },
              { 26342, 10, -4 },
              { 185, 10, -3 },
              { 33763, 10, -4 },
              { 34954, 10, -4 },
              { 38665, 10, -4 },
              { 972, 10, -4 },
              { -2809, 10, -4 },
              { -4565, 10, -4 },
              { -8347, 10, -4 },
              { -9225, 10, -4 },
              { -21959, 10, -4 },
              { -902, 10, -3 },
              { 14401, 10, -4 },
              { 15933, 10, -4 },
              { -29114, 10, -4 },
              { -20376, 10, -4 },
              { 4645, 10, -4 },
              { 20272, 10, -4 },
              { -13985, 10, -4 },
              { -13853, 10, -4 },
              { 8482, 10, -4 },
              { 7619, 10, -4 },
              { -1006, 10, -4 },
              { 6907, 10, -4 },
              { -14367, 10, -4 },
              { -23521, 10, -4 },
              { -3914, 10, -4 },
              { -21571, 10, -4 },
              { -3283, 10, -4 },
              { -3435, 10, -4 },
              { 18362, 10, -4 },
              { 5646, 10, -4 },
              { -39994, 10, -4 },
              { -36345, 10, -4 },
              { 18474, 10, -4 },
              { 2139, 10, -3 },
              { 23856, 10, -4 },
              { 36642, 10, -4 },
              { 38794, 10, -4 },
              { 4564, 10, -4 },
              { -2186, 10, -4 },
              { -525, 10, -3 },
              { -11975, 10, -4 },
              { -13537, 10, -4 }
            },
            z {
              { 9731, 10, -4 },
              { -28189, 10, -4 },
              { -20648, 10, -4 },
              { 22349, 10, -4 },
              { 564, 10, -4 },
              { -21225, 10, -4 },
              { 10869, 10, -4 },
              { 1112, 10, -3 },
              { 5576, 10, -4 },
              { 17809, 10, -4 },
              { 1453, 10, -3 },
              { 2954, 10, -3 },
              { 28474, 10, -4 },
              { -8608, 10, -4 },
              { -18314, 10, -4 },
              { -27983, 10, -4 },
              { -18063, 10, -4 },
              { -11307, 10, -4 },
              { 2919, 10, -4 },
              { -3563, 10, -4 },
              { 1479, 10, -4 },
              { 1401, 10, -3 },
              { -1269, 10, -3 },
              { -6289, 10, -4 },
              { 15472, 10, -4 },
              { 1151, 10, -3 },
              { 2757, 10, -4 },
              { 10244, 10, -4 },
              { 746, 10, -4 },
              { -5685, 10, -4 },
              { 6428, 10, -4 },
              { -9708, 10, -4 },
              { -16139, 10, -4 },
              { -18151, 10, -4 },
              { -703, 10, -3 },
              { 16267, 10, -4 },
              { -10649, 10, -4 },
              { 1265, 10, -3 },
              { -807, 10, -4 },
              { 6924, 10, -4 },
              { 18526, 10, -4 },
              { 1078, 10, -3 },
              { -305, 10, -3 },
              { 21476, 10, -4 },
              { 10306, 10, -4 },
              { 9715, 10, -4 },
              { 15627, 10, -4 },
              { 38699, 10, -4 },
              { 31047, 10, -4 },
              { 3542, 10, -3 },
              { 32067, 10, -4 },
              { -303, 10, -3 },
              { -14701, 10, -4 },
              { -24132, 10, -4 },
              { -13025, 10, -4 },
              { -3404, 10, -3 },
              { -34813, 10, -4 },
              { -19446, 10, -4 },
              { -2318, 10, -4 },
              { 22833, 10, -4 },
              { 16933, 10, -4 },
              { -18666, 10, -4 },
              { -7403, 10, -4 },
              { 11669, 10, -4 },
              { 7252, 10, -4 },
              { -4472, 10, -4 },
              { -11282, 10, -4 },
              { -22703, 10, -4 },
              { -14813, 10, -4 },
              { 26799, 10, -4 },
              { -21127, 10, -4 },
              { 20311, 10, -4 },
              { -3623, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C39CC900000001"
              },
              {
                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 { 1087951, 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 { 4569, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10674148 151 12540697024662820278",
                  "10930396 42 18337655469794302378",
                  "12422481 6 18272369785389273488",
                  "13947947 73 16008746918274501438",
                  "14340393 48 18272091638611362119",
                  "14537116 161 11241967092705338570",
                  "15274700 34 18270119144742193115",
                  "15406563 5 17895182261161328888",
                  "15444296 7 17988927808088581399",
                  "18365409 1 17346311669929696783",
                  "18393751 57 18130780153631689206",
                  "21814621 53 14635169939843413837",
                  "21987483 16 18342740685235631147",
                  "23559900 14 18342187700032603971",
                  "24771293 8 18202849842143788361",
                  "25019877 29 17489869306530317735",
                  "4066623 53 17676493856346734461"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 7725, 10, -1 },
                  { 2212, 10, -2 },
                  { 424, 10, -2 },
                  { 273, 10, -2 },
                  { 886, 10, -2 },
                  { 339, 10, -2 },
                  { 14, 10, -2 },
                  { -718, 10, -2 },
                  { -1515, 10, -2 },
                  { -252, 10, -2 },
                  { 375, 10, -2 },
                  { -43, 10, -1 },
                  { 8, 10, -2 },
                  { -32, 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 { 1645469, 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 { 4304, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              84,
              23,
              24,
              90,
              70,
              79,
              57,
              5,
              110,
              63,
              51,
              105,
              115,
              33,
              7,
              67,
              104,
              71,
              22,
              40,
              112,
              124,
              52,
              88,
              28,
              16,
              122,
              127,
              125,
              96,
              85,
              13,
              92,
              3,
              31,
              94,
              43,
              95,
              99,
              58,
              47,
              36,
              109,
              49,
              117,
              17,
              37,
              48,
              34,
              119,
              54,
              80,
              113,
              65,
              60,
              74,
              27,
              64,
              86,
              91,
              53,
              15,
              30,
              120,
              118,
              45,
              116,
              128,
              41,
              32,
              126,
              73,
              59,
              68,
              121,
              25,
              46,
              14,
              26,
              44,
              98,
              107,
              111,
              12,
              123,
              55,
              39,
              56,
              38,
              93,
              9,
              42,
              87,
              100,
              75,
              50,
              103,
              61,
              21,
              101,
              78,
              89,
              11,
              114,
              102,
              97,
              2,
              106,
              8,
              19,
              81,
              72,
              69,
              66,
              6,
              77,
              18,
              4,
              108,
              29,
              10,
              76,
              62,
              82,
              83,
              35,
              20
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.2",
          "14 0.27",
          "16 0.3",
          "17 0.54",
          "18 0.09",
          "19 0.12",
          "2 -0.19",
          "20 -0.15",
          "21 0.1",
          "22 0.44",
          "23 -0.15",
          "24 -0.15",
          "25 0.62",
          "26 0.12",
          "27 -0.14",
          "28 -0.18",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.03",
          "32 -0.15",
          "33 -0.15",
          "34 0.19",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "5 -0.81",
          "58 0.37",
          "59 0.15",
          "6 -0.73",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.48",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 108, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "6 1 7 19 21 25 26 rings",
          "6 18 19 20 21 23 24 rings",
          "6 27 29 30 32 33 34 rings",
          "6 31 35 36 37 38 39 rings",
          "7 5 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}