PC-Compounds ::= {
  {
    id {
      id cid 67196458
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        28,
        30,
        31,
        13,
        46,
        20,
        9,
        12,
        14,
        14,
        19,
        18,
        20,
        25,
        10,
        13,
        36,
        11,
        37,
        38,
        12,
        39,
        40,
        41,
        42,
        43,
        44,
        15,
        17,
        45,
        20,
        21,
        22,
        23,
        18,
        24,
        19,
        47,
        26,
        27,
        48,
        49,
        50,
        51,
        52,
        53,
        28,
        29,
        54,
        55,
        56,
        31,
        57,
        30,
        58,
        33,
        34,
        59,
        32,
        32,
        60,
        35,
        61,
        35,
        62,
        63
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 10,
        bottom 13,
        below 36,
        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
        },
        conformers {
          {
            x {
              { -1061, 10, -4 },
              { -62997, 10, -4 },
              { -47155, 10, -4 },
              { 55611, 10, -4 },
              { -5108, 10, -4 },
              { 4776, 10, -3 },
              { 31335, 10, -4 },
              { -5582, 10, -4 },
              { 58731, 10, -4 },
              { 69462, 10, -4 },
              { 67401, 10, -4 },
              { 5223, 10, -3 },
              { 63727, 10, -4 },
              { 34507, 10, -4 },
              { 2525, 10, -3 },
              { -26203, 10, -4 },
              { 11877, 10, -4 },
              { 822, 10, -3 },
              { 18238, 10, -4 },
              { -11391, 10, -4 },
              { -36085, 10, -4 },
              { -26954, 10, -4 },
              { -30131, 10, -4 },
              { 2002, 10, -4 },
              { -12732, 10, -4 },
              { -37025, 10, -4 },
              { -44121, 10, -4 },
              { -4416, 10, -4 },
              { -1027, 10, -4 },
              { -53096, 10, -4 },
              { -46001, 10, -4 },
              { -54035, 10, -4 },
              { -13864, 10, -4 },
              { -10474, 10, -4 },
              { -16893, 10, -4 },
              { 55658, 10, -4 },
              { 67466, 10, -4 },
              { 79646, 10, -4 },
              { 72098, 10, -4 },
              { 71588, 10, -4 },
              { 49648, 10, -4 },
              { 48034, 10, -4 },
              { 63357, 10, -4 },
              { 73989, 10, -4 },
              { 27917, 10, -4 },
              { 58997, 10, -4 },
              { 16078, 10, -4 },
              { -18746, 10, -4 },
              { -2666, 10, -3 },
              { -36297, 10, -4 },
              { -24189, 10, -4 },
              { -40693, 10, -4 },
              { -28467, 10, -4 },
              { -19742, 10, -4 },
              { -5546, 10, -4 },
              { -17892, 10, -4 },
              { -30672, 10, -4 },
              { -43712, 10, -4 },
              { 3981, 10, -4 },
              { -61029, 10, -4 },
              { -18958, 10, -4 },
              { -12809, 10, -4 },
              { -2425, 10, -3 }
            },
            y {
              { -15914, 10, -4 },
              { -1413, 10, -4 },
              { -18367, 10, -4 },
              { 24468, 10, -4 },
              { 23193, 10, -4 },
              { -2694, 10, -4 },
              { 13992, 10, -4 },
              { 1165, 10, -3 },
              { 6656, 10, -4 },
              { -2365, 10, -4 },
              { -15719, 10, -4 },
              { -16626, 10, -4 },
              { 132, 10, -2 },
              { 863, 10, -4 },
              { -9403, 10, -4 },
              { 2437, 10, -3 },
              { -5974, 10, -4 },
              { 7427, 10, -4 },
              { 16939, 10, -4 },
              { 19688, 10, -4 },
              { 12661, 10, -4 },
              { 34706, 10, -4 },
              { 32173, 10, -4 },
              { -16543, 10, -4 },
              { 7314, 10, -4 },
              { 3541, 10, -4 },
              { 11132, 10, -4 },
              { -2172, 10, -3 },
              { -21529, 10, -4 },
              { 483, 10, -4 },
              { -7107, 10, -4 },
              { -8636, 10, -4 },
              { -31882, 10, -4 },
              { -31693, 10, -4 },
              { -3687, 10, -3 },
              { 1426, 10, -3 },
              { -3526, 10, -4 },
              { 1468, 10, -4 },
              { -15568, 10, -4 },
              { -24124, 10, -4 },
              { -22365, 10, -4 },
              { -21526, 10, -4 },
              { 6379, 10, -4 },
              { 16819, 10, -4 },
              { -19906, 10, -4 },
              { 28497, 10, -4 },
              { 27567, 10, -4 },
              { 4194, 10, -3 },
              { 30954, 10, -4 },
              { 40443, 10, -4 },
              { 41349, 10, -4 },
              { 3514, 10, -3 },
              { 26448, 10, -4 },
              { -655, 10, -4 },
              { 3735, 10, -4 },
              { 15404, 10, -4 },
              { 4504, 10, -4 },
              { 18077, 10, -4 },
              { -17769, 10, -4 },
              { -16947, 10, -4 },
              { -36033, 10, -4 },
              { -35599, 10, -4 },
              { -44782, 10, -4 }
            },
            z {
              { 23263, 10, -4 },
              { -23663, 10, -4 },
              { 25063, 10, -4 },
              { -11511, 10, -4 },
              { 14848, 10, -4 },
              { 1331, 10, -4 },
              { -882, 10, -4 },
              { -5259, 10, -4 },
              { 4148, 10, -4 },
              { 10422, 10, -4 },
              { 3468, 10, -4 },
              { 2074, 10, -4 },
              { -8725, 10, -4 },
              { -306, 10, -4 },
              { -1258, 10, -4 },
              { 3239, 10, -4 },
              { -2908, 10, -4 },
              { -3545, 10, -4 },
              { -249, 10, -3 },
              { 4758, 10, -4 },
              { 2371, 10, -4 },
              { -8255, 10, -4 },
              { 16111, 10, -4 },
              { -3929, 10, -4 },
              { -17336, 10, -4 },
              { 12884, 10, -4 },
              { -8928, 10, -4 },
              { 732, 10, -3 },
              { -166, 10, -2 },
              { -9713, 10, -4 },
              { 12097, 10, -4 },
              { 798, 10, -4 },
              { 59, 10, -2 },
              { -1802, 10, -3 },
              { -677, 10, -3 },
              { 11435, 10, -4 },
              { 21151, 10, -4 },
              { 9306, 10, -4 },
              { -6438, 10, -4 },
              { 9075, 10, -4 },
              { -6893, 10, -4 },
              { 10942, 10, -4 },
              { -17285, 10, -4 },
              { -7524, 10, -4 },
              { -756, 10, -4 },
              { -19687, 10, -4 },
              { -3018, 10, -4 },
              { -7396, 10, -4 },
              { -18438, 10, -4 },
              { -7596, 10, -4 },
              { 17092, 10, -4 },
              { 15937, 10, -4 },
              { 25306, 10, -4 },
              { -14837, 10, -4 },
              { -24771, 10, -4 },
              { -22268, 10, -4 },
              { 2165, 10, -3 },
              { -17248, 10, -4 },
              { -25491, 10, -4 },
              { 181, 10, -4 },
              { 1456, 10, -3 },
              { -27881, 10, -4 },
              { -7876, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0401562A00000001"
              },
              {
                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 { 1473136, 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 { 45671, 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 {
                  "10119406 146 18341903931448977062",
                  "11007060 377 18334019384936601456",
                  "11135926 11 18337102351316582725",
                  "11488393 25 17558278622024124079",
                  "11513181 2 17986675861808658183",
                  "11578080 2 17273119435657360954",
                  "11607047 403 15043801430946435895",
                  "12128747 34 18040443204535705498",
                  "12156800 1 16330694012493636227",
                  "12788726 201 18059860553832662040",
                  "131258 38 17032201165018952579",
                  "13140716 1 18125442153047047474",
                  "13811026 1 18333730234684540499",
                  "14068700 675 17988913497173608849",
                  "14787075 74 18272930514080075337",
                  "14790565 3 18338518522013518060",
                  "14856354 85 17989485255487081527",
                  "15183329 4 18272933830290635590",
                  "17492 54 18340196471405014383",
                  "17980427 23 18041857133344303397",
                  "19958102 18 18060143128548127070",
                  "20197701 30 18338793395356404294",
                  "20775438 99 15900328728542460727",
                  "21796203 349 17978825555223836001",
                  "23559900 14 18187080710977651953",
                  "23569943 247 17058384570225071886",
                  "3383291 50 18342171146949648226",
                  "392239 28 18342187669482471505",
                  "4258327 124 17895204350231367652",
                  "4403749 210 18339068316287413528",
                  "469060 322 13973414603127309579",
                  "484989 97 18122051264638073335",
                  "5171179 24 17626405431875298934",
                  "6009941 240 17312818286162006171",
                  "70251023 43 17331389282685374151",
                  "7226269 152 18408603694790577859",
                  "9896288 288 17844534301172617953"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69921, 10, -2 },
                  { 1506, 10, -2 },
                  { 39, 10, -1 },
                  { 188, 10, -2 },
                  { 1954, 10, -2 },
                  { 34, 10, -2 },
                  { -26, 10, -2 },
                  { -163, 10, -2 },
                  { 4, 10, -1 },
                  { -226, 10, -2 },
                  { 8, 10, -2 },
                  { -262, 10, -2 },
                  { 62, 10, -2 },
                  { -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 { 1484436, 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 { 394, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              35,
              75,
              28,
              45,
              64,
              32,
              52,
              47,
              42,
              49,
              65,
              41,
              61,
              76,
              24,
              63,
              19,
              51,
              37,
              20,
              54,
              71,
              72,
              40,
              66,
              50,
              57,
              5,
              29,
              21,
              59,
              69,
              14,
              78,
              39,
              38,
              31,
              36,
              43,
              17,
              55,
              22,
              77,
              68,
              44,
              7,
              67,
              48,
              53,
              74,
              62,
              73,
              18,
              16,
              34,
              33,
              12,
              13,
              15,
              58,
              46,
              4,
              25,
              60,
              10,
              6,
              70,
              27,
              56,
              26,
              3,
              9,
              11,
              23,
              30,
              2,
              8
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.18",
          "12 0.37",
          "13 0.28",
          "14 0.41",
          "15 -0.15",
          "16 0.2",
          "18 0.12",
          "19 0.16",
          "2 -0.18",
          "20 0.57",
          "21 -0.14",
          "25 0.3",
          "26 -0.15",
          "27 -0.15",
          "28 0.18",
          "29 -0.15",
          "3 -0.18",
          "30 0.18",
          "31 0.18",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "4 -0.68",
          "45 0.15",
          "46 0.4",
          "47 0.15",
          "5 -0.57",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.84",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 -0.62",
          "8 -0.48",
          "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 { 8, 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 {
          "9",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "3 16 22 23 hydrophobe",
          "3 6 7 14 cation",
          "5 6 9 10 11 12 rings",
          "6 21 26 27 30 31 32 rings",
          "6 24 28 29 33 34 35 rings",
          "6 7 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 1
    }
  }
}