PC-Compounds ::= {
  {
    id {
      id cid 70234986
    },
    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,
        78,
        79,
        80,
        81
      },
      element {
        cl,
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        31,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        39,
        40,
        40,
        42,
        42,
        42,
        43,
        43,
        43
      },
      aid2 {
        28,
        36,
        23,
        24,
        18,
        30,
        38,
        75,
        38,
        39,
        42,
        41,
        43,
        12,
        15,
        18,
        30,
        32,
        33,
        13,
        14,
        44,
        19,
        20,
        21,
        16,
        45,
        46,
        17,
        22,
        17,
        47,
        48,
        26,
        23,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        24,
        27,
        25,
        58,
        29,
        59,
        30,
        60,
        61,
        28,
        62,
        28,
        63,
        36,
        37,
        32,
        34,
        38,
        64,
        65,
        66,
        35,
        67,
        68,
        35,
        69,
        70,
        71,
        72,
        39,
        40,
        73,
        41,
        41,
        74,
        76,
        77,
        78,
        79,
        80,
        81
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 10,
        top 14,
        bottom 13,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 3,
        top 18,
        bottom 25,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 3,
        top 22,
        bottom 29,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 32,
        top 34,
        bottom 38,
        below 64,
        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,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { -33122, 10, -4 },
              { -39466, 10, -4 },
              { 654, 10, -4 },
              { 15565, 10, -4 },
              { 21699, 10, -4 },
              { 76582, 10, -4 },
              { 56183, 10, -4 },
              { -55612, 10, -4 },
              { -48126, 10, -4 },
              { -481, 10, -4 },
              { 40321, 10, -4 },
              { -533, 10, -4 },
              { -6396, 10, -4 },
              { -8015, 10, -4 },
              { -9059, 10, -4 },
              { -6452, 10, -4 },
              { -11852, 10, -4 },
              { 882, 10, -3 },
              { -6059, 10, -4 },
              { -20938, 10, -4 },
              { 1886, 10, -4 },
              { -14476, 10, -4 },
              { 11002, 10, -4 },
              { -12673, 10, -4 },
              { 23928, 10, -4 },
              { -19158, 10, -4 },
              { -21703, 10, -4 },
              { -23964, 10, -4 },
              { -22437, 10, -4 },
              { 28478, 10, -4 },
              { 63014, 10, -4 },
              { 4834, 10, -3 },
              { 4537, 10, -3 },
              { 68743, 10, -4 },
              { 59733, 10, -4 },
              { -34805, 10, -4 },
              { -18735, 10, -4 },
              { 64556, 10, -4 },
              { -43471, 10, -4 },
              { -27399, 10, -4 },
              { -39768, 10, -4 },
              { -66618, 10, -4 },
              { -43556, 10, -4 },
              { 10024, 10, -4 },
              { -4052, 10, -4 },
              { -18741, 10, -4 },
              { 4061, 10, -4 },
              { -11985, 10, -4 },
              { 4014, 10, -4 },
              { -12977, 10, -4 },
              { -8989, 10, -4 },
              { -27878, 10, -4 },
              { -21854, 10, -4 },
              { -24722, 10, -4 },
              { 1246, 10, -3 },
              { -666, 10, -4 },
              { -1371, 10, -4 },
              { 11881, 10, -4 },
              { -14022, 10, -4 },
              { 22328, 10, -4 },
              { 31849, 10, -4 },
              { -21059, 10, -4 },
              { -25809, 10, -4 },
              { 68646, 10, -4 },
              { 47595, 10, -4 },
              { 44305, 10, -4 },
              { 448, 10, -2 },
              { 39057, 10, -4 },
              { 69824, 10, -4 },
              { 7876, 10, -3 },
              { 59966, 10, -4 },
              { 63586, 10, -4 },
              { -9219, 10, -4 },
              { -23868, 10, -4 },
              { 77787, 10, -4 },
              { -75329, 10, -4 },
              { -68925, 10, -4 },
              { -6456, 10, -3 },
              { -51439, 10, -4 },
              { -34601, 10, -4 },
              { -42155, 10, -4 }
            },
            y {
              { -6365, 10, -4 },
              { -3551, 10, -4 },
              { 6663, 10, -4 },
              { -19985, 10, -4 },
              { 16917, 10, -4 },
              { -304, 10, -3 },
              { -3512, 10, -4 },
              { 214, 10, -2 },
              { 45734, 10, -4 },
              { -24864, 10, -4 },
              { 21123, 10, -4 },
              { -39285, 10, -4 },
              { -41618, 10, -4 },
              { -48249, 10, -4 },
              { -20327, 10, -4 },
              { -43179, 10, -4 },
              { -29161, 10, -4 },
              { -16462, 10, -4 },
              { -56625, 10, -4 },
              { -36654, 10, -4 },
              { -33932, 10, -4 },
              { -7255, 10, -4 },
              { -2633, 10, -4 },
              { 1645, 10, -4 },
              { 3738, 10, -4 },
              { -24744, 10, -4 },
              { -3065, 10, -4 },
              { -11711, 10, -4 },
              { 13241, 10, -4 },
              { 14498, 10, -4 },
              { 16034, 10, -4 },
              { 18814, 10, -4 },
              { 31674, 10, -4 },
              { 26559, 10, -4 },
              { 28806, 10, -4 },
              { 11763, 10, -4 },
              { 25605, 10, -4 },
              { 2231, 10, -4 },
              { 22648, 10, -4 },
              { 3649, 10, -3 },
              { 35012, 10, -4 },
              { 17628, 10, -4 },
              { 57996, 10, -4 },
              { -42371, 10, -4 },
              { -58468, 10, -4 },
              { -49019, 10, -4 },
              { -43174, 10, -4 },
              { -49722, 10, -4 },
              { -60749, 10, -4 },
              { -62509, 10, -4 },
              { -58372, 10, -4 },
              { -42657, 10, -4 },
              { -26263, 10, -4 },
              { -37112, 10, -4 },
              { -36777, 10, -4 },
              { -23323, 10, -4 },
              { -37505, 10, -4 },
              { -4209, 10, -4 },
              { -4507, 10, -4 },
              { 8214, 10, -4 },
              { -3792, 10, -4 },
              { -3154, 10, -3 },
              { 698, 10, -3 },
              { 16275, 10, -4 },
              { 27953, 10, -4 },
              { 10687, 10, -4 },
              { 41117, 10, -4 },
              { 32714, 10, -4 },
              { 36048, 10, -4 },
              { 2367, 10, -3 },
              { 19925, 10, -4 },
              { 37161, 10, -4 },
              { 26996, 10, -4 },
              { 45768, 10, -4 },
              { -12054, 10, -4 },
              { 16094, 10, -4 },
              { 25593, 10, -4 },
              { 8312, 10, -4 },
              { 65424, 10, -4 },
              { 61715, 10, -4 },
              { 57158, 10, -4 }
            },
            z {
              { 4532, 10, -3 },
              { -16674, 10, -4 },
              { -3655, 10, -4 },
              { -17108, 10, -4 },
              { 13458, 10, -4 },
              { -6085, 10, -4 },
              { 4077, 10, -4 },
              { -17179, 10, -4 },
              { -6667, 10, -4 },
              { -929, 10, -4 },
              { 213, 10, -4 },
              { -437, 10, -3 },
              { -18366, 10, -4 },
              { 5643, 10, -4 },
              { 9642, 10, -4 },
              { 19864, 10, -4 },
              { 20265, 10, -4 },
              { -7395, 10, -4 },
              { -2168, 10, -3 },
              { -18774, 10, -4 },
              { -28788, 10, -4 },
              { 9741, 10, -4 },
              { -1049, 10, -4 },
              { -2491, 10, -4 },
              { -6097, 10, -4 },
              { 31333, 10, -4 },
              { 21041, 10, -4 },
              { 31749, 10, -4 },
              { -3807, 10, -4 },
              { 3437, 10, -4 },
              { -8475, 10, -4 },
              { -11888, 10, -4 },
              { 9007, 10, -4 },
              { 1075, 10, -4 },
              { 13232, 10, -4 },
              { -10087, 10, -4 },
              { 1484, 10, -4 },
              { -2722, 10, -4 },
              { -11073, 10, -4 },
              { 498, 10, -4 },
              { -578, 10, -3 },
              { -8949, 10, -4 },
              { -993, 10, -4 },
              { -4333, 10, -4 },
              { 517, 10, -3 },
              { 3682, 10, -4 },
              { 22966, 10, -4 },
              { 26696, 10, -4 },
              { -20402, 10, -4 },
              { -15567, 10, -4 },
              { -32103, 10, -4 },
              { -12845, 10, -4 },
              { -15637, 10, -4 },
              { -29068, 10, -4 },
              { -28835, 10, -4 },
              { -29648, 10, -4 },
              { -38702, 10, -4 },
              { 9782, 10, -4 },
              { -11448, 10, -4 },
              { -15976, 10, -4 },
              { -6731, 10, -4 },
              { 39609, 10, -4 },
              { 21575, 10, -4 },
              { -17899, 10, -4 },
              { -1791, 10, -3 },
              { -17963, 10, -4 },
              { 3463, 10, -4 },
              { 17887, 10, -4 },
              { -4329, 10, -4 },
              { 4472, 10, -4 },
              { 19664, 10, -4 },
              { 19183, 10, -4 },
              { 6547, 10, -4 },
              { 4863, 10, -4 },
              { -2405, 10, -4 },
              { -15379, 10, -4 },
              { -1805, 10, -4 },
              { -3587, 10, -4 },
              { -2607, 10, -4 },
              { -6088, 10, -4 },
              { 9838, 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 "042FB36A00000001"
              },
              {
                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 { 1766249, 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 { 71164, 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 {
                  "10319688 77 17619065474483790334",
                  "10675989 125 17907019478481619248",
                  "11763715 3 17615702060409857260",
                  "11991303 11 18261106409137269502",
                  "12788726 201 18047729766465709115",
                  "13150687 139 18411974745848783463",
                  "14068700 686 18338232653565572885",
                  "14674994 50 17913492617024061891",
                  "15200665 1 18339356495507203936",
                  "15361156 5 18047200923860032436",
                  "15664445 248 17548412605603976927",
                  "15775530 1 18048066023744875523",
                  "16114785 44 18189047762817088050",
                  "16993438 75 18339079405676278164",
                  "21033648 144 17986956452385907036",
                  "21133665 82 18337390432148160174",
                  "23559900 14 17337571373170203221",
                  "3380486 145 17978237376099858299",
                  "3383291 50 18189891092593505809",
                  "376196 1 18190737540300278949",
                  "4058900 60 18262800635991340225",
                  "4409770 3 18261397814057470513",
                  "5080951 261 18058449992399847306",
                  "9981440 41 18409449167777249649"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 83761, 10, -2 },
                  { 1353, 10, -2 },
                  { 792, 10, -2 },
                  { 295, 10, -2 },
                  { 2651, 10, -2 },
                  { 235, 10, -2 },
                  { -295, 10, -2 },
                  { -1949, 10, -2 },
                  { 211, 10, -2 },
                  { -83, 10, -1 },
                  { 28, 10, -1 },
                  { -377, 10, -2 },
                  { 331, 10, -2 },
                  { 3, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1789891, 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 { 4643, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              12,
              46,
              15,
              27,
              51,
              58,
              30,
              42,
              55,
              53,
              38,
              50,
              31,
              35,
              4,
              59,
              49,
              16,
              10,
              39,
              17,
              13,
              45,
              44,
              29,
              23,
              33,
              34,
              61,
              22,
              52,
              41,
              56,
              40,
              5,
              14,
              60,
              19,
              57,
              9,
              21,
              2,
              48,
              43,
              36,
              62,
              25,
              37,
              26,
              8,
              32,
              28,
              11,
              54,
              47,
              24,
              7,
              20,
              6,
              18,
              3
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.18",
          "10 -0.48",
          "11 -0.66",
          "12 0.3",
          "15 0.12",
          "16 0.14",
          "17 -0.14",
          "18 0.57",
          "2 -0.18",
          "22 -0.14",
          "23 0.34",
          "24 0.57",
          "25 0.06",
          "26 -0.15",
          "27 -0.15",
          "28 0.18",
          "29 -0.14",
          "3 -0.56",
          "30 0.57",
          "31 0.06",
          "32 0.3",
          "33 0.3",
          "36 0.18",
          "37 -0.15",
          "38 0.66",
          "39 0.08",
          "4 -0.57",
          "40 -0.15",
          "41 0.08",
          "42 0.28",
          "43 0.28",
          "5 -0.57",
          "6 -0.65",
          "62 0.15",
          "63 0.15",
          "7 -0.57",
          "73 0.15",
          "74 0.15",
          "75 0.5",
          "8 -0.36",
          "9 -0.36"
        }
      },
      {
        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 { 104, 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 {
          "14",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 6 7 38 anion",
          "4 13 19 20 21 hydrophobe",
          "6 10 12 14 15 16 17 rings",
          "6 11 31 32 33 34 35 rings",
          "6 15 17 22 26 27 28 rings",
          "6 29 36 37 39 40 41 rings",
          "7 3 10 15 18 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}