PC-Compounds ::= {
  {
    id {
      id cid 69933630
    },
    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 {
        cl,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        26,
        13,
        14,
        15,
        16,
        19,
        25,
        9,
        10,
        11,
        22,
        23,
        47,
        20,
        24,
        22,
        24,
        12,
        31,
        32,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        18,
        19,
        18,
        20,
        22,
        45,
        21,
        21,
        46,
        26,
        27,
        48,
        50,
        51,
        52,
        28,
        29,
        49,
        30,
        53,
        30,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4771, 10, -3 },
              { -74359, 10, -4 },
              { -16238, 10, -4 },
              { -26936, 10, -4 },
              { -49775, 10, -4 },
              { 34041, 10, -4 },
              { 16757, 10, -4 },
              { 36216, 10, -4 },
              { -41983, 10, -4 },
              { -5851, 10, -3 },
              { -5779, 10, -3 },
              { -29805, 10, -4 },
              { -66629, 10, -4 },
              { -65917, 10, -4 },
              { -20806, 10, -4 },
              { -8097, 10, -4 },
              { 14104, 10, -4 },
              { 5693, 10, -4 },
              { -13461, 10, -4 },
              { 8805, 10, -4 },
              { -5031, 10, -4 },
              { 27966, 10, -4 },
              { 45877, 10, -4 },
              { 30027, 10, -4 },
              { -31612, 10, -4 },
              { 53024, 10, -4 },
              { 50456, 10, -4 },
              { 64753, 10, -4 },
              { 62185, 10, -4 },
              { 69335, 10, -4 },
              { -48031, 10, -4 },
              { -38423, 10, -4 },
              { -52675, 10, -4 },
              { -6538, 10, -3 },
              { -64575, 10, -4 },
              { -51292, 10, -4 },
              { -3273, 10, -3 },
              { -24149, 10, -4 },
              { -60187, 10, -4 },
              { -73579, 10, -4 },
              { -72332, 10, -4 },
              { -59445, 10, -4 },
              { -12177, 10, -4 },
              { -26012, 10, -4 },
              { 9633, 10, -4 },
              { -8741, 10, -4 },
              { 30234, 10, -4 },
              { 36378, 10, -4 },
              { 4501, 10, -3 },
              { -42532, 10, -4 },
              { -28082, 10, -4 },
              { -29225, 10, -4 },
              { 70441, 10, -4 },
              { 65733, 10, -4 },
              { 78462, 10, -4 }
            },
            y {
              { 22474, 10, -4 },
              { 2417, 10, -4 },
              { 8457, 10, -4 },
              { -16906, 10, -4 },
              { 12961, 10, -4 },
              { 2281, 10, -4 },
              { -34839, 10, -4 },
              { -20706, 10, -4 },
              { 21771, 10, -4 },
              { 20768, 10, -4 },
              { 356, 10, -3 },
              { 27128, 10, -4 },
              { 11365, 10, -4 },
              { -5441, 10, -4 },
              { 15838, 10, -4 },
              { -2275, 10, -4 },
              { -11456, 10, -4 },
              { -497, 10, -4 },
              { -14932, 10, -4 },
              { -24288, 10, -4 },
              { -25781, 10, -4 },
              { -10358, 10, -4 },
              { 8007, 10, -4 },
              { -32476, 10, -4 },
              { -30193, 10, -4 },
              { 17396, 10, -4 },
              { 4132, 10, -4 },
              { 22911, 10, -4 },
              { 9647, 10, -4 },
              { 19037, 10, -4 },
              { 30073, 10, -4 },
              { 16296, 10, -4 },
              { 27392, 10, -4 },
              { 26976, 10, -4 },
              { 9055, 10, -4 },
              { -2726, 10, -4 },
              { 33441, 10, -4 },
              { 33491, 10, -4 },
              { 5601, 10, -4 },
              { 17139, 10, -4 },
              { -12055, 10, -4 },
              { -11765, 10, -4 },
              { 20174, 10, -4 },
              { 9264, 10, -4 },
              { 9507, 10, -4 },
              { -3585, 10, -3 },
              { 7261, 10, -4 },
              { -41015, 10, -4 },
              { -3035, 10, -4 },
              { -29928, 10, -4 },
              { -37087, 10, -4 },
              { -33661, 10, -4 },
              { 30241, 10, -4 },
              { 666, 10, -3 },
              { 23337, 10, -4 }
            },
            z {
              { 22095, 10, -4 },
              { -9161, 10, -4 },
              { 8188, 10, -4 },
              { 4008, 10, -4 },
              { 564, 10, -4 },
              { 3946, 10, -4 },
              { -2076, 10, -4 },
              { -575, 10, -4 },
              { 9239, 10, -4 },
              { -8308, 10, -4 },
              { 8522, 10, -4 },
              { 178, 10, -3 },
              { -1717, 10, -3 },
              { -742, 10, -4 },
              { -3062, 10, -4 },
              { 5651, 10, -4 },
              { 2541, 10, -4 },
              { 5144, 10, -4 },
              { 3567, 10, -4 },
              { 421, 10, -4 },
              { 984, 10, -4 },
              { 1901, 10, -4 },
              { -974, 10, -4 },
              { -2439, 10, -4 },
              { 1763, 10, -4 },
              { 6462, 10, -4 },
              { -13566, 10, -4 },
              { 1306, 10, -4 },
              { -18723, 10, -4 },
              { -11287, 10, -4 },
              { 13108, 10, -4 },
              { 18065, 10, -4 },
              { -14783, 10, -4 },
              { -2408, 10, -4 },
              { 15178, 10, -4 },
              { 14716, 10, -4 },
              { -6675, 10, -4 },
              { 8702, 10, -4 },
              { -23922, 10, -4 },
              { -23351, 10, -4 },
              { 5169, 10, -4 },
              { -694, 10, -3 },
              { -8263, 10, -4 },
              { -10122, 10, -4 },
              { 6739, 10, -4 },
              { -713, 10, -4 },
              { 11946, 10, -4 },
              { -4458, 10, -4 },
              { -19654, 10, -4 },
              { 2522, 10, -4 },
              { 9508, 10, -4 },
              { -8349, 10, -4 },
              { 6971, 10, -4 },
              { -28544, 10, -4 },
              { -15307, 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 "042B1A3E00000006"
              },
              {
                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 { 1075265, 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 17967534597213881051",
                  "10454371 7 18272655688081828877",
                  "12760667 363 9223230724157645425",
                  "14068700 686 18263361400365486549",
                  "14257110 125 18409171008847373316",
                  "14347424 109 8214134162078727694",
                  "14394314 77 18341339907970191289",
                  "14767858 380 18343015584621822181",
                  "15082195 135 18336272318347203332",
                  "15575132 122 18337962306331517838",
                  "15961568 22 17967538943257314820",
                  "17980427 23 17458911556138935134",
                  "20058555 10 18408323276676385565",
                  "21033648 29 18198899391977377944",
                  "23522609 53 17702681947235338641",
                  "23559900 14 18199183980468151114",
                  "23569914 152 17412477835609836518",
                  "3103668 31 18053382390352498311",
                  "335352 9 18339085900758950654",
                  "3918712 181 18338513153326360960",
                  "4073 2 18260271807546403467",
                  "44249763 50 17988068028091066098",
                  "45377200 153 16199858592729631439",
                  "550186 72 18335702698563733893",
                  "59755656 215 18412825798014042880",
                  "6036956 94 16962960549873373404"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58172, 10, -2 },
                  { 1946, 10, -2 },
                  { 388, 10, -2 },
                  { 13, 10, -1 },
                  { 739, 10, -2 },
                  { 246, 10, -2 },
                  { -9, 10, -2 },
                  { -155, 10, -1 },
                  { -624, 10, -2 },
                  { -102, 10, -2 },
                  { 29, 10, -2 },
                  { -105, 10, -2 },
                  { -89, 10, -2 },
                  { 92, 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 { 1239618, 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 { 3238, 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 {
              6,
              116,
              143,
              56,
              30,
              160,
              82,
              86,
              120,
              144,
              90,
              156,
              48,
              138,
              147,
              158,
              33,
              103,
              95,
              89,
              67,
              140,
              84,
              109,
              113,
              1,
              137,
              60,
              31,
              127,
              151,
              26,
              53,
              104,
              131,
              101,
              75,
              93,
              132,
              155,
              107,
              129,
              51,
              148,
              121,
              41,
              3,
              92,
              55,
              112,
              19,
              24,
              71,
              45,
              102,
              85,
              43,
              91,
              115,
              106,
              65,
              122,
              100,
              114,
              42,
              88,
              81,
              22,
              130,
              136,
              12,
              117,
              13,
              96,
              7,
              139,
              161,
              128,
              25,
              152,
              54,
              38,
              83,
              36,
              150,
              145,
              17,
              87,
              66,
              11,
              76,
              58,
              39,
              46,
              27,
              4,
              124,
              15,
              111,
              40,
              28,
              59,
              77,
              49,
              47,
              146,
              14,
              29,
              159,
              72,
              126,
              135,
              118,
              35,
              61,
              79,
              141,
              62,
              73,
              123,
              63,
              149,
              20,
              32,
              105,
              57,
              69,
              78,
              98,
              23,
              157,
              44,
              108,
              154,
              8,
              142,
              134,
              64,
              9,
              2,
              68,
              94,
              110,
              80,
              18,
              97,
              5,
              70,
              21,
              125,
              37,
              34,
              10,
              52,
              99,
              119,
              74,
              16,
              50,
              133,
              153
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.08",
          "18 -0.15",
          "19 0.08",
          "2 -0.56",
          "20 0.31",
          "21 -0.15",
          "22 0.41",
          "23 0.1",
          "24 0.47",
          "25 0.28",
          "26 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "4 -0.36",
          "45 0.15",
          "46 0.15",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.6",
          "7 -0.62",
          "8 -0.62",
          "9 0.27"
        }
      },
      {
        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 { 92, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "3 6 8 22 cation",
          "3 7 8 24 cation",
          "6 16 17 18 19 20 21 rings",
          "6 2 5 10 11 13 14 rings",
          "6 23 26 27 28 29 30 rings",
          "6 7 8 17 20 22 24 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 3
    }
  }
}