PC-Compounds ::= {
  {
    id {
      id cid 70881825
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        10,
        17,
        13,
        16,
        12,
        43,
        12,
        44,
        13,
        18,
        23,
        15,
        55,
        19,
        10,
        11,
        13,
        28,
        14,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        19,
        21,
        22,
        18,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        20,
        24,
        25,
        45,
        46,
        47,
        48,
        49,
        50,
        26,
        27,
        26,
        51,
        27,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 13,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 14,
        below 29,
        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
        },
        conformers {
          {
            x {
              { -30267, 10, -4 },
              { -261, 10, -2 },
              { -72724, 10, -4 },
              { -56257, 10, -4 },
              { -3301, 10, -3 },
              { 508, 10, -4 },
              { 70983, 10, -4 },
              { 47432, 10, -4 },
              { -3534, 10, -3 },
              { -2687, 10, -3 },
              { -50512, 10, -4 },
              { -59055, 10, -4 },
              { -31458, 10, -4 },
              { -11834, 10, -4 },
              { 5999, 10, -3 },
              { -22034, 10, -4 },
              { -27305, 10, -4 },
              { -757, 10, -3 },
              { 47352, 10, -4 },
              { 35212, 10, -4 },
              { 6035, 10, -3 },
              { 62269, 10, -4 },
              { 11939, 10, -4 },
              { 28579, 10, -4 },
              { 30206, 10, -4 },
              { 16943, 10, -4 },
              { 18571, 10, -4 },
              { -32829, 10, -4 },
              { -2947, 10, -3 },
              { -5337, 10, -3 },
              { -53043, 10, -4 },
              { -56935, 10, -4 },
              { -8487, 10, -4 },
              { -8934, 10, -4 },
              { -6252, 10, -4 },
              { -22968, 10, -4 },
              { -28602, 10, -4 },
              { -32558, 10, -4 },
              { -16549, 10, -4 },
              { -30806, 10, -4 },
              { -696, 10, -3 },
              { -428, 10, -3 },
              { -77764, 10, -4 },
              { -58638, 10, -4 },
              { 70343, 10, -4 },
              { 58003, 10, -4 },
              { 5321, 10, -3 },
              { 7221, 10, -3 },
              { 54838, 10, -4 },
              { 61877, 10, -4 },
              { 32171, 10, -4 },
              { 35335, 10, -4 },
              { 11785, 10, -4 },
              { 15171, 10, -4 },
              { 71647, 10, -4 }
            },
            y {
              { 24283, 10, -4 },
              { -14972, 10, -4 },
              { 273, 10, -4 },
              { -7753, 10, -4 },
              { -2355, 10, -4 },
              { -23146, 10, -4 },
              { 9803, 10, -4 },
              { 17976, 10, -4 },
              { 6318, 10, -4 },
              { 19012, 10, -4 },
              { 8837, 10, -4 },
              { -3477, 10, -4 },
              { -3943, 10, -4 },
              { 16499, 10, -4 },
              { 3971, 10, -4 },
              { -25438, 10, -4 },
              { 38122, 10, -4 },
              { -23211, 10, -4 },
              { 7746, 10, -4 },
              { -247, 10, -4 },
              { 10123, 10, -4 },
              { -11117, 10, -4 },
              { -15604, 10, -4 },
              { -2171, 10, -4 },
              { -6001, 10, -4 },
              { -985, 10, -3 },
              { -13679, 10, -4 },
              { 2342, 10, -4 },
              { 2621, 10, -3 },
              { 12584, 10, -4 },
              { 16831, 10, -4 },
              { -11617, 10, -4 },
              { 11209, 10, -4 },
              { 10702, 10, -4 },
              { 25909, 10, -4 },
              { -34785, 10, -4 },
              { -26182, 10, -4 },
              { 43734, 10, -4 },
              { 39983, 10, -4 },
              { 41753, 10, -4 },
              { -13626, 10, -4 },
              { -31296, 10, -4 },
              { -7863, 10, -4 },
              { -17164, 10, -4 },
              { 9249, 10, -4 },
              { 20821, 10, -4 },
              { 5376, 10, -4 },
              { -13456, 10, -4 },
              { -16282, 10, -4 },
              { -15382, 10, -4 },
              { 236, 10, -3 },
              { -4641, 10, -4 },
              { -11273, 10, -4 },
              { -18211, 10, -4 },
              { 5363, 10, -4 }
            },
            z {
              { -9861, 10, -4 },
              { 721, 10, -4 },
              { 6536, 10, -4 },
              { 21063, 10, -4 },
              { -17318, 10, -4 },
              { -42, 10, -3 },
              { -1213, 10, -4 },
              { -9288, 10, -4 },
              { 5304, 10, -4 },
              { 3004, 10, -4 },
              { 4591, 10, -4 },
              { 7808, 10, -4 },
              { -5274, 10, -4 },
              { 3155, 10, -4 },
              { 5945, 10, -4 },
              { -8148, 10, -4 },
              { -10666, 10, -4 },
              { -12128, 10, -4 },
              { -219, 10, -3 },
              { -1735, 10, -4 },
              { 19894, 10, -4 },
              { 6256, 10, -4 },
              { -855, 10, -4 },
              { 10385, 10, -4 },
              { -13414, 10, -4 },
              { 10825, 10, -4 },
              { -12975, 10, -4 },
              { 15221, 10, -4 },
              { 10878, 10, -4 },
              { -5323, 10, -4 },
              { 11683, 10, -4 },
              { 79, 10, -3 },
              { -583, 10, -3 },
              { 11975, 10, -4 },
              { 3482, 10, -4 },
              { -2517, 10, -4 },
              { -16887, 10, -4 },
              { -2874, 10, -4 },
              { -10106, 10, -4 },
              { -20373, 10, -4 },
              { -17435, 10, -4 },
              { -18747, 10, -4 },
              { 4826, 10, -4 },
              { 21589, 10, -4 },
              { 2431, 10, -3 },
              { 19476, 10, -4 },
              { 26675, 10, -4 },
              { 10236, 10, -4 },
              { 1241, 10, -3 },
              { -3836, 10, -4 },
              { 19566, 10, -4 },
              { -22902, 10, -4 },
              { 20282, 10, -4 },
              { -22239, 10, -4 },
              { -9842, 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 "0439922100000005"
              },
              {
                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 { 696784, 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 { 61001, 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 {
                  "10 15 18334298686105634338",
                  "10165383 225 17989491818461223491",
                  "11796584 16 10015575117387701064",
                  "12107183 9 18119232975606560874",
                  "12166972 35 16081372968471992244",
                  "12596602 18 17167583812412924168",
                  "12838862 33 18270102574900990953",
                  "13402501 40 18202281415811769593",
                  "13914758 101 14201391669331159397",
                  "14840074 17 18335991951583000125",
                  "15183329 4 13973973082056731395",
                  "15575132 122 18335421244855313013",
                  "15880784 105 14851895784763573263",
                  "18608769 82 17917147303808062971",
                  "21315764 268 18410570678570354964",
                  "23198884 109 15554453985507705467",
                  "24771293 8 18343028770967700601",
                  "2838139 119 17989198244513796750",
                  "392239 28 17823152244939643027",
                  "469060 322 18264785422505421075",
                  "5104073 3 18192721046639591099",
                  "5252454 2 17846207835342988751",
                  "58260988 393 17749394724416083937",
                  "7808743 9 18413105073856422886",
                  "9981440 41 18335980891636317075"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50869, 10, -2 },
                  { 1705, 10, -2 },
                  { 285, 10, -2 },
                  { 149, 10, -2 },
                  { 658, 10, -2 },
                  { 117, 10, -2 },
                  { 19, 10, -2 },
                  { 495, 10, -2 },
                  { 634, 10, -2 },
                  { -224, 10, -2 },
                  { -124, 10, -2 },
                  { -12, 10, -2 },
                  { 5, 10, -2 },
                  { 83, 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 { 1030602, 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 { 2962, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              5,
              110,
              23,
              86,
              40,
              42,
              126,
              54,
              2,
              39,
              102,
              95,
              46,
              88,
              115,
              48,
              22,
              81,
              92,
              44,
              107,
              31,
              103,
              132,
              76,
              99,
              87,
              100,
              121,
              119,
              47,
              109,
              71,
              104,
              12,
              78,
              16,
              50,
              94,
              98,
              118,
              28,
              18,
              25,
              14,
              134,
              70,
              6,
              120,
              85,
              79,
              34,
              15,
              57,
              113,
              131,
              77,
              111,
              123,
              17,
              129,
              11,
              37,
              64,
              33,
              63,
              66,
              117,
              13,
              80,
              49,
              36,
              73,
              8,
              72,
              53,
              30,
              116,
              112,
              21,
              105,
              29,
              1,
              122,
              51,
              89,
              91,
              96,
              93,
              43,
              106,
              137,
              101,
              75,
              114,
              84,
              26,
              65,
              3,
              130,
              55,
              7,
              24,
              20,
              74,
              128,
              125,
              90,
              62,
              19,
              35,
              108,
              32,
              83,
              61,
              10,
              41,
              69,
              135,
              9,
              38,
              68,
              56,
              136,
              124,
              58,
              133,
              59,
              45,
              82,
              27,
              60,
              97,
              52,
              4,
              127,
              67
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.56",
          "10 0.28",
          "12 0.56",
          "13 0.66",
          "15 0.34",
          "16 0.28",
          "17 0.28",
          "18 0.28",
          "19 0.42",
          "2 -0.43",
          "20 0.09",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.68",
          "4 -0.68",
          "43 0.4",
          "44 0.4",
          "5 -0.57",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.4",
          "6 -0.36",
          "7 -0.68",
          "8 -0.57",
          "9 0.06"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "3 15 21 22 hydrophobe",
          "6 20 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}