PC-Compounds ::= {
  {
    id {
      id cid 71029076
    },
    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 {
        cl,
        f,
        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,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        31,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        37,
        37,
        38
      },
      aid2 {
        36,
        34,
        12,
        19,
        17,
        23,
        31,
        15,
        16,
        17,
        17,
        18,
        48,
        20,
        21,
        25,
        29,
        32,
        30,
        33,
        61,
        30,
        32,
        13,
        14,
        39,
        15,
        40,
        41,
        16,
        42,
        43,
        44,
        45,
        46,
        47,
        20,
        49,
        50,
        23,
        24,
        51,
        52,
        22,
        53,
        54,
        26,
        55,
        56,
        28,
        27,
        57,
        26,
        58,
        59,
        29,
        30,
        29,
        60,
        62,
        63,
        64,
        65,
        34,
        35,
        36,
        37,
        66,
        38,
        38,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { -39066, 10, -4 },
              { -3109, 10, -3 },
              { 2376, 10, -4 },
              { 53806, 10, -4 },
              { -9223, 10, -4 },
              { 33031, 10, -4 },
              { 51988, 10, -4 },
              { 699, 10, -2 },
              { -52607, 10, -4 },
              { -3674, 10, -3 },
              { -55406, 10, -4 },
              { 87, 10, -2 },
              { 15829, 10, -4 },
              { 18692, 10, -4 },
              { 23976, 10, -4 },
              { 26565, 10, -4 },
              { 46757, 10, -4 },
              { 65914, 10, -4 },
              { -11223, 10, -4 },
              { 74499, 10, -4 },
              { 63505, 10, -4 },
              { 61501, 10, -4 },
              { -16996, 10, -4 },
              { -19359, 10, -4 },
              { 72481, 10, -4 },
              { 67959, 10, -4 },
              { -33319, 10, -4 },
              { -30887, 10, -4 },
              { -39267, 10, -4 },
              { -42013, 10, -4 },
              { -6274, 10, -4 },
              { -5995, 10, -3 },
              { -41215, 10, -4 },
              { -3824, 10, -3 },
              { -48651, 10, -4 },
              { -42702, 10, -4 },
              { -53111, 10, -4 },
              { -50137, 10, -4 },
              { 1409, 10, -4 },
              { 8575, 10, -4 },
              { 22452, 10, -4 },
              { 25561, 10, -4 },
              { 13447, 10, -4 },
              { 17301, 10, -4 },
              { 29144, 10, -4 },
              { 33929, 10, -4 },
              { 19892, 10, -4 },
              { 46236, 10, -4 },
              { 6963, 10, -3 },
              { 66351, 10, -4 },
              { 74162, 10, -4 },
              { 84967, 10, -4 },
              { 5392, 10, -3 },
              { 69968, 10, -4 },
              { 66318, 10, -4 },
              { 50861, 10, -4 },
              { -14714, 10, -4 },
              { 7765, 10, -3 },
              { 68812, 10, -4 },
              { -3523, 10, -3 },
              { -29607, 10, -4 },
              { 31, 10, -4 },
              { -827, 10, -4 },
              { -15481, 10, -4 },
              { -70689, 10, -4 },
              { -50979, 10, -4 },
              { -58872, 10, -4 },
              { -53674, 10, -4 }
            },
            y {
              { 60506, 10, -4 },
              { 33455, 10, -4 },
              { -23016, 10, -4 },
              { -12038, 10, -4 },
              { -48309, 10, -4 },
              { -5774, 10, -4 },
              { 8184, 10, -4 },
              { 12698, 10, -4 },
              { -28824, 10, -4 },
              { 9379, 10, -4 },
              { -489, 10, -3 },
              { -15931, 10, -4 },
              { -3614, 10, -4 },
              { -25211, 10, -4 },
              { 3538, 10, -4 },
              { -1778, 10, -3 },
              { -3787, 10, -4 },
              { 11693, 10, -4 },
              { -24482, 10, -4 },
              { 6899, 10, -4 },
              { 4499, 10, -4 },
              { 14384, 10, -4 },
              { -37123, 10, -4 },
              { -13202, 10, -4 },
              { 25297, 10, -4 },
              { 27063, 10, -4 },
              { -1463, 10, -3 },
              { -38459, 10, -4 },
              { -27344, 10, -4 },
              { -3767, 10, -4 },
              { -53732, 10, -4 },
              { -1752, 10, -3 },
              { 21558, 10, -4 },
              { 33566, 10, -4 },
              { 21632, 10, -4 },
              { 45647, 10, -4 },
              { 33713, 10, -4 },
              { 45721, 10, -4 },
              { -12681, 10, -4 },
              { 3307, 10, -4 },
              { -6654, 10, -4 },
              { -29387, 10, -4 },
              { -33776, 10, -4 },
              { 773, 10, -3 },
              { 11897, 10, -4 },
              { -24532, 10, -4 },
              { -14491, 10, -4 },
              { 15079, 10, -4 },
              { 7428, 10, -4 },
              { 22602, 10, -4 },
              { -4049, 10, -4 },
              { 9643, 10, -4 },
              { 498, 10, -4 },
              { -3822, 10, -4 },
              { 10704, 10, -4 },
              { 15967, 10, -4 },
              { -3393, 10, -4 },
              { 32418, 10, -4 },
              { 36159, 10, -4 },
              { -4844, 10, -3 },
              { 10552, 10, -4 },
              { -62558, 10, -4 },
              { -46452, 10, -4 },
              { -56759, 10, -4 },
              { -1878, 10, -3 },
              { 1243, 10, -3 },
              { 33775, 10, -4 },
              { 55058, 10, -4 }
            },
            z {
              { -7456, 10, -4 },
              { -16266, 10, -4 },
              { -5874, 10, -4 },
              { 25115, 10, -4 },
              { -4977, 10, -4 },
              { 16874, 10, -4 },
              { 14466, 10, -4 },
              { -7854, 10, -4 },
              { -2564, 10, -4 },
              { -3826, 10, -4 },
              { -2592, 10, -4 },
              { 4716, 10, -4 },
              { -823, 10, -4 },
              { 11573, 10, -4 },
              { 9939, 10, -4 },
              { 22288, 10, -4 },
              { 19206, 10, -4 },
              { 16149, 10, -4 },
              { -5059, 10, -4 },
              { 4547, 10, -4 },
              { -18051, 10, -4 },
              { -29777, 10, -4 },
              { -4614, 10, -4 },
              { -4667, 10, -4 },
              { -12475, 10, -4 },
              { -24919, 10, -4 },
              { -3826, 10, -4 },
              { -3777, 10, -4 },
              { -3369, 10, -4 },
              { -3397, 10, -4 },
              { -17835, 10, -4 },
              { -2218, 10, -4 },
              { 1533, 10, -4 },
              { -4911, 10, -4 },
              { 13336, 10, -4 },
              { 445, 10, -4 },
              { 18692, 10, -4 },
              { 12248, 10, -4 },
              { 12279, 10, -4 },
              { -5248, 10, -4 },
              { -904, 10, -3 },
              { 4094, 10, -4 },
              { 15974, 10, -4 },
              { 17562, 10, -4 },
              { 526, 10, -3 },
              { 26754, 10, -4 },
              { 30345, 10, -4 },
              { 9853, 10, -4 },
              { 2553, 10, -3 },
              { 17066, 10, -4 },
              { 395, 10, -3 },
              { 6312, 10, -4 },
              { -14578, 10, -4 },
              { -21061, 10, -4 },
              { -38888, 10, -4 },
              { -3181, 10, -3 },
              { -5063, 10, -4 },
              { -6235, 10, -4 },
              { -30663, 10, -4 },
              { -3428, 10, -4 },
              { -10972, 10, -4 },
              { -16465, 10, -4 },
              { -23929, 10, -4 },
              { -22923, 10, -4 },
              { -1568, 10, -4 },
              { 18627, 10, -4 },
              { 27899, 10, -4 },
              { 16545, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043BD15400000001"
              },
              {
                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 { 1289718, 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 { 66149, 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 {
                  "100830 2 18261112937715042092",
                  "11410812 94 18339654442918384956",
                  "11801155 225 18335425660277729500",
                  "12107183 9 17905022790766117643",
                  "12975358 362 17978801107854528841",
                  "14202776 33 18334576858226438781",
                  "14294032 229 18261668200120219076",
                  "14747281 78 16987176928401983557",
                  "15328829 1 17822571732907256718",
                  "15357212 105 18338806593506010120",
                  "15400415 2 18052810348137752233",
                  "16728433 281 18272099296802737256",
                  "16990350 14 18267866073201787915",
                  "20691028 202 18196093244133329813",
                  "21133410 127 18119250567091446677",
                  "21458453 9 12468643850436169102",
                  "21796203 349 17829068829137765891",
                  "22033318 11 17824250519991800264",
                  "23522609 53 18186807989523423272",
                  "24771750 20 18057893437632150895",
                  "3418910 222 18334863874306670691",
                  "3552219 110 17895759629299279623",
                  "4197921 191 18260260880300613882",
                  "48014 12 18408322189844431353",
                  "5911458 16 18040998488299095844",
                  "6058803 2 18189595207838941922",
                  "636783 97 17173231059428187356"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 72912, 10, -2 },
                  { 2054, 10, -2 },
                  { 792, 10, -2 },
                  { 22, 10, -1 },
                  { 3331, 10, -2 },
                  { 269, 10, -2 },
                  { 1, 10, -2 },
                  { 2005, 10, -2 },
                  { -229, 10, -2 },
                  { -1527, 10, -2 },
                  { -273, 10, -2 },
                  { 5, 10, 0 },
                  { 75, 10, -2 },
                  { -494, 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 { 1561691, 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 { 4043, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              109,
              126,
              91,
              73,
              103,
              23,
              58,
              92,
              89,
              113,
              138,
              106,
              121,
              56,
              86,
              70,
              31,
              24,
              104,
              48,
              87,
              13,
              135,
              132,
              65,
              105,
              114,
              67,
              128,
              72,
              50,
              78,
              43,
              32,
              25,
              99,
              27,
              35,
              57,
              107,
              77,
              46,
              82,
              97,
              102,
              74,
              63,
              66,
              112,
              55,
              117,
              116,
              84,
              39,
              15,
              40,
              125,
              44,
              75,
              90,
              14,
              62,
              110,
              52,
              61,
              131,
              60,
              94,
              22,
              134,
              37,
              4,
              34,
              30,
              81,
              133,
              83,
              101,
              118,
              28,
              123,
              119,
              47,
              69,
              88,
              98,
              10,
              51,
              38,
              19,
              124,
              129,
              80,
              36,
              136,
              6,
              111,
              29,
              11,
              17,
              12,
              21,
              95,
              53,
              85,
              41,
              115,
              7,
              79,
              16,
              8,
              20,
              59,
              120,
              54,
              96,
              130,
              18,
              45,
              93,
              137,
              5,
              68,
              42,
              2,
              108,
              33,
              26,
              100,
              64,
              9,
              3,
              127,
              76,
              49,
              122,
              71
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.18",
          "10 -0.6",
          "11 -0.62",
          "12 0.28",
          "15 0.3",
          "16 0.3",
          "17 0.69",
          "18 0.3",
          "19 0.08",
          "2 -0.19",
          "20 0.37",
          "21 0.37",
          "22 0.14",
          "23 0.08",
          "24 -0.15",
          "25 -0.05",
          "26 -0.29",
          "28 -0.15",
          "29 0.31",
          "3 -0.36",
          "30 0.41",
          "31 0.28",
          "32 0.47",
          "33 0.1",
          "34 0.19",
          "35 -0.15",
          "36 0.18",
          "37 -0.15",
          "38 -0.15",
          "4 -0.57",
          "48 0.37",
          "5 -0.36",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.4",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.73",
          "8 -0.84",
          "9 -0.62"
        }
      },
      {
        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 { 118, 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 {
          "13",
          "1 10 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "1 8 cation",
          "3 10 11 30 cation",
          "3 9 11 32 cation",
          "5 8 21 22 25 26 rings",
          "6 19 23 24 27 28 29 rings",
          "6 33 34 35 36 37 38 rings",
          "6 6 12 13 14 15 16 rings",
          "6 9 11 27 29 30 32 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}