PC-Compounds ::= {
  {
    id {
      id cid 69564129
    },
    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
      },
      element {
        cl,
        f,
        o,
        o,
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        20,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        29,
        25,
        14,
        15,
        16,
        24,
        11,
        13,
        41,
        19,
        22,
        21,
        23,
        44,
        21,
        22,
        10,
        11,
        14,
        30,
        12,
        31,
        32,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        17,
        20,
        19,
        42,
        19,
        20,
        21,
        43,
        45,
        25,
        26,
        46,
        47,
        48,
        27,
        28,
        49,
        29,
        50,
        29,
        51
      },
      order {
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 14,
        below 30,
        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
        },
        conformers {
          {
            x {
              { -85997, 10, -4 },
              { -42526, 10, -4 },
              { 33897, 10, -4 },
              { 1836, 10, -3 },
              { 79306, 10, -4 },
              { -4043, 10, -4 },
              { -28121, 10, -4 },
              { -25451, 10, -4 },
              { 56153, 10, -4 },
              { 53753, 10, -4 },
              { 66779, 10, -4 },
              { 66948, 10, -4 },
              { 77098, 10, -4 },
              { 43123, 10, -4 },
              { 20577, 10, -4 },
              { 1287, 10, -3 },
              { 14799, 10, -4 },
              { -634, 10, -3 },
              { 1342, 10, -4 },
              { -604, 10, -4 },
              { -19741, 10, -4 },
              { -17143, 10, -4 },
              { -41859, 10, -4 },
              { 18016, 10, -4 },
              { -48838, 10, -4 },
              { -48529, 10, -4 },
              { -62488, 10, -4 },
              { -62181, 10, -4 },
              { -69161, 10, -4 },
              { 59817, 10, -4 },
              { 48807, 10, -4 },
              { 47137, 10, -4 },
              { 68915, 10, -4 },
              { 63082, 10, -4 },
              { 71012, 10, -4 },
              { 65182, 10, -4 },
              { 86642, 10, -4 },
              { 7378, 10, -3 },
              { 39191, 10, -4 },
              { 44922, 10, -4 },
              { 82998, 10, -4 },
              { 20904, 10, -4 },
              { -6428, 10, -4 },
              { -23839, 10, -4 },
              { -2142, 10, -3 },
              { 22817, 10, -4 },
              { 7675, 10, -4 },
              { 23509, 10, -4 },
              { -43293, 10, -4 },
              { -67795, 10, -4 },
              { -67244, 10, -4 }
            },
            y {
              { -10067, 10, -4 },
              { -20806, 10, -4 },
              { 4607, 10, -4 },
              { -18388, 10, -4 },
              { 49, 10, -4 },
              { 31457, 10, -4 },
              { -1999, 10, -4 },
              { 21363, 10, -4 },
              { 1965, 10, -4 },
              { -12911, 10, -4 },
              { 7632, 10, -4 },
              { -20587, 10, -4 },
              { -1402, 10, -3 },
              { 9855, 10, -4 },
              { 5411, 10, -4 },
              { -6105, 10, -4 },
              { 17955, 10, -4 },
              { 7603, 10, -4 },
              { 19307, 10, -4 },
              { -5048, 10, -4 },
              { 9355, 10, -4 },
              { 31825, 10, -4 },
              { -3929, 10, -4 },
              { -23485, 10, -4 },
              { -13439, 10, -4 },
              { 368, 10, -3 },
              { -15337, 10, -4 },
              { 1785, 10, -4 },
              { -7726, 10, -4 },
              { 279, 10, -3 },
              { -14112, 10, -4 },
              { -17319, 10, -4 },
              { 18056, 10, -4 },
              { 7732, 10, -4 },
              { -20977, 10, -4 },
              { -30937, 10, -4 },
              { -19356, 10, -4 },
              { -1484, 10, -3 },
              { 9221, 10, -4 },
              { 20411, 10, -4 },
              { 602, 10, -4 },
              { 26915, 10, -4 },
              { -14193, 10, -4 },
              { -9479, 10, -4 },
              { 41641, 10, -4 },
              { -33308, 10, -4 },
              { -24624, 10, -4 },
              { -16885, 10, -4 },
              { 1105, 10, -3 },
              { -22782, 10, -4 },
              { 7765, 10, -4 }
            },
            z {
              { 4598, 10, -4 },
              { -19059, 10, -4 },
              { 998, 10, -3 },
              { 7665, 10, -4 },
              { -7178, 10, -4 },
              { -794, 10, -4 },
              { -4512, 10, -4 },
              { -532, 10, -3 },
              { 1708, 10, -4 },
              { -1172, 10, -4 },
              { -783, 10, -3 },
              { -1255, 10, -4 },
              { -10586, 10, -4 },
              { 617, 10, -4 },
              { 6736, 10, -4 },
              { 5593, 10, -4 },
              { 4571, 10, -4 },
              { 126, 10, -4 },
              { 1251, 10, -4 },
              { 2287, 10, -4 },
              { -3205, 10, -4 },
              { -3968, 10, -4 },
              { -2361, 10, -4 },
              { 20988, 10, -4 },
              { -9807, 10, -4 },
              { 7241, 10, -4 },
              { -7653, 10, -4 },
              { 9392, 10, -4 },
              { 1946, 10, -4 },
              { 12039, 10, -4 },
              { -10895, 10, -4 },
              { 6366, 10, -4 },
              { -5195, 10, -4 },
              { -18161, 10, -4 },
              { 8931, 10, -4 },
              { -4391, 10, -4 },
              { -9915, 10, -4 },
              { -21008, 10, -4 },
              { -9619, 10, -4 },
              { 2965, 10, -4 },
              { 2318, 10, -4 },
              { 5575, 10, -4 },
              { 1521, 10, -4 },
              { -9899, 10, -4 },
              { -5602, 10, -4 },
              { 21018, 10, -4 },
              { 2439, 10, -3 },
              { 27776, 10, -4 },
              { 13271, 10, -4 },
              { -1353, 10, -3 },
              { 16926, 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 "042576E100000001"
              },
              {
                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 { 990033, 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 { 55998, 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 11959727183642482762",
                  "10050765 1 18047188553357148864",
                  "10190108 129 18407763625215513225",
                  "10299344 5 18273217503736667902",
                  "11524674 6 16128654163036250695",
                  "11578080 2 16953082128954062612",
                  "11963148 33 18334849541390056771",
                  "11991303 11 16443356420104882434",
                  "12166972 35 17822014211755886300",
                  "12236239 1 18059292184363469801",
                  "12553582 1 18336809971201473443",
                  "12592606 108 18270958051283168263",
                  "13540713 5 17752475465628577088",
                  "13617811 41 18113337535908021932",
                  "13673619 4 18202281403101304792",
                  "13690498 29 18335977593175156925",
                  "13782708 43 17632005425342169782",
                  "14347332 77 18338513037398290220",
                  "14556957 393 17168156598005231700",
                  "14767858 380 18113902663071738846",
                  "14931854 50 18041549291789864607",
                  "15021287 119 14333118680744193049",
                  "15183329 4 18201720660866607326",
                  "15198563 99 17676482800668235797",
                  "15352257 5 18060138734775185286",
                  "15537594 2 18409442605520862827",
                  "16087824 20 18265330617898009805",
                  "18335252 98 18412545419039683896",
                  "18643901 69 18272658930665995676",
                  "19319366 153 17894903032068399650",
                  "20554085 129 11458701763726308908",
                  "21049683 271 17967817184392514301",
                  "21150785 3 16153709829841642350",
                  "21267235 1 18409731777047150553",
                  "21344244 181 18342464725286799118",
                  "21403212 168 10807939245105531132",
                  "21792965 106 12031799083843000418",
                  "21859007 373 12463299050724510147",
                  "221357 26 18411699881618135288",
                  "23035841 295 18201720656407719915",
                  "23522609 53 18126315066775939824",
                  "23569917 315 18129379484015375887",
                  "2747138 104 18261396684454925553",
                  "4017518 198 17346880053190697551",
                  "4107672 100 18187925015717220117",
                  "4258327 124 16371593491388955526",
                  "4325135 7 18409451384096126750",
                  "439807 62 18412265017530653238",
                  "484989 97 17677909004740680730",
                  "5028188 123 18059860596740059284",
                  "54039377 194 18335707169813566391",
                  "59755656 215 18260268534222661226",
                  "6058803 2 17536303736029746136",
                  "6691757 9 16988850489133735023",
                  "9996256 80 18341614781064274128"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55974, 10, -2 },
                  { 226, 10, -1 },
                  { 269, 10, -2 },
                  { 115, 10, -2 },
                  { 295, 10, -2 },
                  { 13, 10, -1 },
                  { 9, 10, -2 },
                  { -1298, 10, -2 },
                  { -447, 10, -2 },
                  { 9, 10, -2 },
                  { -7, 10, -2 },
                  { -12, 10, -2 },
                  { -65, 10, -2 },
                  { -63, 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 { 1202405, 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 { 3106, 10, -1 }
              }
            }
          }
        },
        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,
              66,
              102,
              92,
              118,
              60,
              131,
              139,
              58,
              14,
              78,
              28,
              91,
              122,
              96,
              62,
              77,
              61,
              110,
              105,
              111,
              130,
              121,
              5,
              88,
              51,
              147,
              38,
              107,
              140,
              128,
              103,
              142,
              52,
              134,
              84,
              98,
              97,
              64,
              135,
              55,
              93,
              37,
              109,
              53,
              112,
              133,
              39,
              8,
              136,
              127,
              75,
              74,
              36,
              46,
              19,
              108,
              49,
              48,
              137,
              85,
              132,
              83,
              71,
              47,
              69,
              100,
              146,
              87,
              54,
              6,
              45,
              72,
              119,
              15,
              26,
              120,
              99,
              124,
              80,
              82,
              70,
              116,
              20,
              145,
              125,
              63,
              12,
              76,
              90,
              32,
              101,
              141,
              23,
              95,
              16,
              43,
              68,
              138,
              24,
              7,
              57,
              30,
              89,
              123,
              44,
              31,
              81,
              126,
              129,
              17,
              113,
              40,
              34,
              18,
              33,
              56,
              86,
              73,
              35,
              79,
              13,
              27,
              106,
              94,
              114,
              10,
              2,
              50,
              42,
              21,
              4,
              29,
              143,
              25,
              9,
              115,
              144,
              59,
              117,
              104,
              3,
              11,
              41,
              65,
              22,
              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 {
          "33",
          "1 -0.18",
          "11 0.27",
          "13 0.27",
          "14 0.28",
          "15 0.08",
          "16 0.08",
          "17 -0.15",
          "19 0.31",
          "2 -0.19",
          "20 -0.15",
          "21 0.41",
          "22 0.47",
          "23 0.1",
          "24 0.28",
          "25 0.19",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.18",
          "3 -0.36",
          "4 -0.36",
          "41 0.36",
          "42 0.15",
          "43 0.15",
          "44 0.4",
          "45 0.15",
          "49 0.15",
          "5 -0.9",
          "50 0.15",
          "51 0.15",
          "6 -0.62",
          "7 -0.6",
          "8 -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 { 72, 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 {
          "11",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 7 donor",
          "3 6 8 22 cation",
          "3 7 8 21 cation",
          "6 15 16 17 18 19 20 rings",
          "6 23 25 26 27 28 29 rings",
          "6 5 9 10 11 12 13 rings",
          "6 6 8 18 19 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 3
    }
  }
}