PC-Compounds ::= {
  {
    id {
      id cid 57345711
    },
    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
      },
      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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35
      },
      aid2 {
        29,
        9,
        15,
        16,
        30,
        10,
        11,
        13,
        12,
        14,
        16,
        19,
        30,
        56,
        34,
        35,
        10,
        11,
        12,
        36,
        37,
        38,
        39,
        40,
        41,
        18,
        42,
        43,
        20,
        21,
        44,
        17,
        19,
        17,
        22,
        23,
        24,
        25,
        45,
        46,
        47,
        48,
        49,
        50,
        26,
        51,
        27,
        52,
        28,
        53,
        26,
        54,
        55,
        29,
        57,
        29,
        58,
        31,
        32,
        33,
        34,
        59,
        35,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -67134, 10, -4 },
              { 16937, 10, -4 },
              { 55862, 10, -4 },
              { -674, 10, -3 },
              { -3186, 10, -4 },
              { 39631, 10, -4 },
              { 569, 10, -4 },
              { -4811, 10, -3 },
              { 15429, 10, -4 },
              { 10764, 10, -4 },
              { 1624, 10, -4 },
              { 27291, 10, -4 },
              { -10724, 10, -4 },
              { 47119, 10, -4 },
              { 22271, 10, -4 },
              { 44742, 10, -4 },
              { 35858, 10, -4 },
              { -24845, 10, -4 },
              { 14074, 10, -4 },
              { 48954, 10, -4 },
              { 60535, 10, -4 },
              { 41263, 10, -4 },
              { -34969, 10, -4 },
              { -27801, 10, -4 },
              { 19459, 10, -4 },
              { 33012, 10, -4 },
              { -48048, 10, -4 },
              { -4088, 10, -3 },
              { -51004, 10, -4 },
              { -876, 10, -3 },
              { -22415, 10, -4 },
              { -30684, 10, -4 },
              { -26978, 10, -4 },
              { -43328, 10, -4 },
              { -39788, 10, -4 },
              { 12969, 10, -4 },
              { 14328, 10, -4 },
              { -371, 10, -3 },
              { 2122, 10, -4 },
              { 27272, 10, -4 },
              { 26956, 10, -4 },
              { -5907, 10, -4 },
              { -1113, 10, -3 },
              { 41407, 10, -4 },
              { 55384, 10, -4 },
              { 39312, 10, -4 },
              { 53533, 10, -4 },
              { 67522, 10, -4 },
              { 59212, 10, -4 },
              { 65411, 10, -4 },
              { 51794, 10, -4 },
              { -32795, 10, -4 },
              { -20051, 10, -4 },
              { 13861, 10, -4 },
              { 37173, 10, -4 },
              { -2372, 10, -4 },
              { -55832, 10, -4 },
              { -43039, 10, -4 },
              { -27508, 10, -4 },
              { -21209, 10, -4 },
              { -50161, 10, -4 },
              { -43858, 10, -4 }
            },
            y {
              { 2093, 10, -3 },
              { -581, 10, -4 },
              { -2507, 10, -4 },
              { -42669, 10, -4 },
              { 20523, 10, -4 },
              { 13246, 10, -4 },
              { -21745, 10, -4 },
              { -24472, 10, -4 },
              { 12289, 10, -4 },
              { 23693, 10, -4 },
              { 14549, 10, -4 },
              { 16029, 10, -4 },
              { 32731, 10, -4 },
              { 24676, 10, -4 },
              { -10768, 10, -4 },
              { 297, 10, -4 },
              { -10861, 10, -4 },
              { 29787, 10, -4 },
              { -21515, 10, -4 },
              { 23669, 10, -4 },
              { 25753, 10, -4 },
              { -21798, 10, -4 },
              { 28676, 10, -4 },
              { 28166, 10, -4 },
              { -32341, 10, -4 },
              { -32484, 10, -4 },
              { 25948, 10, -4 },
              { 25438, 10, -4 },
              { 24328, 10, -4 },
              { -31943, 10, -4 },
              { -2935, 10, -3 },
              { -39969, 10, -4 },
              { -16293, 10, -4 },
              { -37024, 10, -4 },
              { -14407, 10, -4 },
              { 22052, 10, -4 },
              { 33713, 10, -4 },
              { 55, 10, -2 },
              { 21226, 10, -4 },
              { 10025, 10, -4 },
              { 26502, 10, -4 },
              { 39268, 10, -4 },
              { 38705, 10, -4 },
              { 33812, 10, -4 },
              { 15333, 10, -4 },
              { 22372, 10, -4 },
              { 32832, 10, -4 },
              { 17772, 10, -4 },
              { 25577, 10, -4 },
              { 35218, 10, -4 },
              { -22109, 10, -4 },
              { 29886, 10, -4 },
              { 29072, 10, -4 },
              { -41018, 10, -4 },
              { -4096, 10, -3 },
              { -13613, 10, -4 },
              { 25092, 10, -4 },
              { 24209, 10, -4 },
              { -503, 10, -2 },
              { -758, 10, -3 },
              { -44948, 10, -4 },
              { -4434, 10, -4 }
            },
            z {
              { -1328, 10, -3 },
              { 7463, 10, -4 },
              { 5092, 10, -4 },
              { -7647, 10, -4 },
              { 6598, 10, -4 },
              { -749, 10, -4 },
              { 198, 10, -4 },
              { 13086, 10, -4 },
              { 799, 10, -4 },
              { 10357, 10, -4 },
              { -6049, 10, -4 },
              { -8102, 10, -4 },
              { 3989, 10, -4 },
              { 4258, 10, -4 },
              { 3, 10, -4 },
              { 67, 10, -3 },
              { -3328, 10, -4 },
              { -328, 10, -4 },
              { -3372, 10, -4 },
              { 1935, 10, -3 },
              { -2873, 10, -4 },
              { -10136, 10, -4 },
              { 9204, 10, -4 },
              { -13863, 10, -4 },
              { -10319, 10, -4 },
              { -13686, 10, -4 },
              { 52, 10, -2 },
              { -17868, 10, -4 },
              { -8336, 10, -4 },
              { -2054, 10, -4 },
              { 3218, 10, -4 },
              { 6708, 10, -4 },
              { 4657, 10, -4 },
              { 11549, 10, -4 },
              { 9591, 10, -4 },
              { 20955, 10, -4 },
              { 7641, 10, -4 },
              { -9076, 10, -4 },
              { -14752, 10, -4 },
              { -17283, 10, -4 },
              { -11305, 10, -4 },
              { -3426, 10, -4 },
              { 13201, 10, -4 },
              { 2233, 10, -4 },
              { 22328, 10, -4 },
              { 24382, 10, -4 },
              { 23236, 10, -4 },
              { -219, 10, -4 },
              { -13748, 10, -4 },
              { -283, 10, -4 },
              { -12794, 10, -4 },
              { 19783, 10, -4 },
              { -21421, 10, -4 },
              { -13491, 10, -4 },
              { -19062, 10, -4 },
              { 5532, 10, -4 },
              { 12738, 10, -4 },
              { -2845, 10, -3 },
              { 5786, 10, -4 },
              { 1821, 10, -4 },
              { 14423, 10, -4 },
              { 10843, 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 "036B06AF00000001"
              },
              {
                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 { 1189932, 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 { 6092, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10688039 33 18044096975931645067",
                  "1100329 8 18123474877895679698",
                  "11135609 187 18339632344789744757",
                  "11513181 2 18202285792536880487",
                  "12156800 1 18118994539726419117",
                  "12422481 6 18338222848101871514",
                  "12788726 201 18045211894076552360",
                  "13402501 40 18337675209722424285",
                  "13561361 72 18408606971734320456",
                  "1361 2 18265333894060692369",
                  "13692114 37 18200009812373263702",
                  "14028597 1 17461135907038152152",
                  "14040221 97 18262808478786356501",
                  "15276724 80 17978797040968242356",
                  "15483637 11 18410294735632717447",
                  "16067689 134 16686830818997892721",
                  "16067689 302 18342175562898143903",
                  "16112460 7 17983868786804704889",
                  "16993438 75 18335698382183982131",
                  "17627616 140 17684649832112399507",
                  "19246450 95 18196345127824608586",
                  "19319366 153 18198887146118074053",
                  "19958102 18 18262234405299641909",
                  "20028762 73 17841142251860891702",
                  "20764821 26 18338244756561080487",
                  "20775438 99 18198038340511269151",
                  "21033648 144 18342183318871199335",
                  "21133410 38 18129673989863715979",
                  "21360443 126 18333725831926467349",
                  "23516275 137 17131283350686836215",
                  "23559900 14 18270118994745294144",
                  "23576562 1 18188227476610865340",
                  "25223398 141 18266176317910747256",
                  "437795 96 18339358686294076379",
                  "463206 1 16392401361611237789",
                  "50150288 127 16557366833730069953",
                  "5047190 48 18196377133208182144",
                  "508706 21 18335138679183736103",
                  "653340 110 18412266172238448528"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 68462, 10, -2 },
                  { 1319, 10, -2 },
                  { 665, 10, -2 },
                  { 135, 10, -2 },
                  { 127, 10, -2 },
                  { 44, 10, -1 },
                  { -5, 10, -2 },
                  { -769, 10, -2 },
                  { -53, 10, -2 },
                  { 465, 10, -2 },
                  { 9, 10, -2 },
                  { 55, 10, -2 },
                  { -28, 10, -2 },
                  { 424, 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 { 1485364, 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 { 3738, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              22,
              9,
              7,
              20,
              6,
              23,
              13,
              11,
              15,
              27,
              25,
              2,
              14,
              10,
              18,
              12,
              5,
              19,
              8,
              24,
              16,
              21,
              3,
              17,
              4,
              26
            }
          }
        }
      }
    },
    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 0.21",
          "11 0.21",
          "12 0.3",
          "13 0.41",
          "14 0.3",
          "15 0.08",
          "16 0.54",
          "17 0.09",
          "18 -0.14",
          "19 0.12",
          "2 -0.34",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.18",
          "3 -0.57",
          "30 0.54",
          "31 0.09",
          "32 -0.15",
          "33 -0.15",
          "34 0.16",
          "35 0.16",
          "4 -0.57",
          "5 -0.69",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.55",
          "8 -0.62",
          "9 0.26"
        }
      },
      {
        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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 7 donor",
          "1 8 acceptor",
          "3 14 20 21 hydrophobe",
          "4 5 9 10 11 rings",
          "6 15 17 19 22 25 26 rings",
          "6 18 23 24 27 28 29 rings",
          "6 8 31 32 33 34 35 rings",
          "7 2 6 9 12 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 2
    }
  }
}