PC-Compounds ::= {
  {
    id {
      id cid 6918649
    },
    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
      },
      element {
        cl,
        cl,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        25,
        26,
        5,
        6,
        10,
        18,
        17,
        23,
        22,
        28,
        11,
        12,
        15,
        13,
        14,
        37,
        21,
        41,
        13,
        29,
        30,
        14,
        31,
        32,
        33,
        34,
        35,
        36,
        16,
        17,
        18,
        38,
        19,
        20,
        20,
        39,
        40,
        22,
        24,
        25,
        42,
        43,
        44,
        26,
        45,
        27,
        27,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 13322, 10, -4 },
              { 13926, 10, -4 },
              { 2073, 10, -3 },
              { -27737, 10, -4 },
              { 26326, 10, -4 },
              { 17377, 10, -4 },
              { 25145, 10, -4 },
              { -25117, 10, -4 },
              { -43413, 10, -4 },
              { 31063, 10, -4 },
              { -28472, 10, -4 },
              { -27151, 10, -4 },
              { -42317, 10, -4 },
              { -4104, 10, -3 },
              { -1525, 10, -3 },
              { -356, 10, -3 },
              { -16601, 10, -4 },
              { 6354, 10, -4 },
              { -6688, 10, -4 },
              { 4789, 10, -4 },
              { 25204, 10, -4 },
              { 22519, 10, -4 },
              { -38762, 10, -4 },
              { 2275, 10, -3 },
              { 16991, 10, -4 },
              { 17221, 10, -4 },
              { 14341, 10, -4 },
              { 38049, 10, -4 },
              { -20921, 10, -4 },
              { -28337, 10, -4 },
              { -26311, 10, -4 },
              { -19505, 10, -4 },
              { -50058, 10, -4 },
              { -44139, 10, -4 },
              { -41928, 10, -4 },
              { -48748, 10, -4 },
              { -52772, 10, -4 },
              { -2219, 10, -4 },
              { -7824, 10, -4 },
              { 12419, 10, -4 },
              { 3667, 10, -3 },
              { -35962, 10, -4 },
              { -42282, 10, -4 },
              { -46897, 10, -4 },
              { 25176, 10, -4 },
              { 10017, 10, -4 },
              { 39109, 10, -4 },
              { 45981, 10, -4 },
              { 39108, 10, -4 }
            },
            y {
              { 19868, 10, -4 },
              { 39906, 10, -4 },
              { -17091, 10, -4 },
              { -19689, 10, -4 },
              { -30511, 10, -4 },
              { -979, 10, -3 },
              { -4345, 10, -4 },
              { 136, 10, -3 },
              { 23114, 10, -4 },
              { -7515, 10, -4 },
              { 9618, 10, -4 },
              { 7704, 10, -4 },
              { 15869, 10, -4 },
              { 14039, 10, -4 },
              { -8451, 10, -4 },
              { -8089, 10, -4 },
              { -18951, 10, -4 },
              { -17804, 10, -4 },
              { -28664, 10, -4 },
              { -28091, 10, -4 },
              { 501, 10, -3 },
              { 5978, 10, -4 },
              { -27145, 10, -4 },
              { 15087, 10, -4 },
              { 1786, 10, -3 },
              { 26968, 10, -4 },
              { 28356, 10, -4 },
              { -4601, 10, -4 },
              { 17531, 10, -4 },
              { 4012, 10, -4 },
              { 318, 10, -4 },
              { 1541, 10, -3 },
              { 8111, 10, -4 },
              { 22827, 10, -4 },
              { 19623, 10, -4 },
              { 623, 10, -3 },
              { 27078, 10, -4 },
              { -107, 10, -4 },
              { -36691, 10, -4 },
              { -35713, 10, -4 },
              { -12694, 10, -4 },
              { -37628, 10, -4 },
              { -22872, 10, -4 },
              { -26662, 10, -4 },
              { 14055, 10, -4 },
              { 37623, 10, -4 },
              { 3596, 10, -4 },
              { -3971, 10, -4 },
              { -14064, 10, -4 }
            },
            z {
              { 32333, 10, -4 },
              { -17646, 10, -4 },
              { -17695, 10, -4 },
              { 15829, 10, -4 },
              { -18691, 10, -4 },
              { -29859, 10, -4 },
              { 19348, 10, -4 },
              { -2804, 10, -4 },
              { -5442, 10, -4 },
              { -7843, 10, -4 },
              { 8875, 10, -4 },
              { -15874, 10, -4 },
              { 7211, 10, -4 },
              { -16654, 10, -4 },
              { -1315, 10, -4 },
              { -9189, 10, -4 },
              { 8007, 10, -4 },
              { -7807, 10, -4 },
              { 9389, 10, -4 },
              { 1484, 10, -4 },
              { -2594, 10, -4 },
              { 10809, 10, -4 },
              { 10711, 10, -4 },
              { -11566, 10, -4 },
              { 15591, 10, -4 },
              { -6786, 10, -4 },
              { 6792, 10, -4 },
              { 25385, 10, -4 },
              { 9872, 10, -4 },
              { 18268, 10, -4 },
              { -23942, 10, -4 },
              { -17502, 10, -4 },
              { 777, 10, -3 },
              { 15472, 10, -4 },
              { -26036, 10, -4 },
              { -16826, 10, -4 },
              { -6247, 10, -4 },
              { -16437, 10, -4 },
              { 16626, 10, -4 },
              { 2785, 10, -4 },
              { -958, 10, -4 },
              { 9278, 10, -4 },
              { 1267, 10, -4 },
              { 18002, 10, -4 },
              { -22096, 10, -4 },
              { 10504, 10, -4 },
              { 32553, 10, -4 },
              { 17869, 10, -4 },
              { 30762, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "006991F900000001"
              },
              {
                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 { 959111, 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 { 55842, 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 {
                  "10165383 225 17480613832253443416",
                  "11595378 159 17458638847485952427",
                  "12107698 1 17972029516427600584",
                  "12156800 1 13706611766991047069",
                  "12633257 1 18113889434240151305",
                  "128993 33 18119255201160139825",
                  "13134695 92 17631455575054812454",
                  "13140716 1 18335975450102319089",
                  "13583140 156 14346086317320549343",
                  "14251751 93 17830180464962092620",
                  "14713325 29 17397290677001739244",
                  "15210252 30 17899152524150209068",
                  "17093844 170 18266458694318757180",
                  "17349148 13 17749658671789580543",
                  "17921350 177 17967531259491964069",
                  "17974551 9 18043503145089409642",
                  "18981168 100 18342748450329591355",
                  "20600515 1 18265905661650083196",
                  "20691752 17 17976263430589622417",
                  "23559900 14 18337686294632511223",
                  "238 59 17988639739719677733",
                  "24893992 56 18118973482425516617",
                  "25222932 49 16741153844382467163",
                  "350125 39 18265067996681866503",
                  "3797600 57 17033034607511433992",
                  "474 4 18338789036244388309",
                  "57527452 28 14590099394562422092",
                  "57527573 199 17846213319990041480",
                  "7097593 13 17749935739501786378",
                  "8509985 295 17896867777472927849",
                  "9981440 41 17556547131780773129"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5454, 10, -1 },
                  { 677, 10, -2 },
                  { 432, 10, -2 },
                  { 27, 10, -1 },
                  { 625, 10, -2 },
                  { 69, 10, -2 },
                  { -6, 10, -1 },
                  { 18, 10, -1 },
                  { -101, 10, -2 },
                  { -8, 10, -2 },
                  { 96, 10, -2 },
                  { -211, 10, -2 },
                  { 27, 10, -2 },
                  { 168, 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 { 1127205, 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 { 3151, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              91,
              141,
              7,
              84,
              120,
              92,
              21,
              111,
              116,
              29,
              131,
              138,
              77,
              139,
              71,
              62,
              113,
              112,
              126,
              13,
              140,
              22,
              109,
              128,
              20,
              52,
              108,
              134,
              98,
              143,
              12,
              51,
              104,
              82,
              70,
              48,
              63,
              137,
              115,
              55,
              60,
              14,
              65,
              121,
              114,
              81,
              44,
              118,
              127,
              46,
              58,
              125,
              11,
              106,
              87,
              6,
              117,
              86,
              49,
              88,
              59,
              4,
              78,
              47,
              68,
              32,
              24,
              142,
              89,
              42,
              136,
              69,
              80,
              97,
              110,
              56,
              61,
              19,
              100,
              41,
              79,
              3,
              33,
              73,
              30,
              45,
              129,
              8,
              132,
              101,
              9,
              43,
              99,
              57,
              54,
              17,
              18,
              64,
              75,
              105,
              2,
              27,
              102,
              85,
              90,
              10,
              5,
              123,
              96,
              133,
              130,
              107,
              28,
              34,
              95,
              38,
              122,
              50,
              83,
              31,
              135,
              103,
              67,
              119,
              25,
              124,
              93,
              74,
              94,
              26,
              66,
              36,
              76,
              35,
              53,
              40,
              15,
              39,
              37,
              23,
              72,
              16
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.18",
          "10 -0.76",
          "11 0.37",
          "12 0.37",
          "13 0.27",
          "14 0.27",
          "15 0.1",
          "16 -0.15",
          "17 0.08",
          "18 -0.01",
          "19 -0.15",
          "2 -0.18",
          "20 -0.15",
          "21 0.2",
          "22 0.08",
          "23 0.28",
          "24 -0.15",
          "25 0.18",
          "26 0.18",
          "27 -0.15",
          "28 0.28",
          "3 1.45",
          "37 0.36",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.42",
          "45 0.15",
          "46 0.15",
          "5 -0.65",
          "6 -0.65",
          "7 -0.36",
          "8 -0.84",
          "9 -0.9"
        }
      },
      {
        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 10 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 9 cation",
          "1 9 donor",
          "6 15 16 17 18 19 20 rings",
          "6 21 22 24 25 26 27 rings",
          "6 8 9 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 1
    }
  }
}