PC-Compounds ::= {
  {
    id {
      id cid 24980627
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32
      },
      aid2 {
        32,
        32,
        15,
        18,
        22,
        21,
        23,
        22,
        29,
        32,
        10,
        11,
        14,
        12,
        13,
        15,
        12,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        17,
        18,
        19,
        41,
        20,
        42,
        43,
        44,
        21,
        45,
        21,
        46,
        24,
        47,
        48,
        49,
        25,
        50,
        26,
        51,
        27,
        28,
        30,
        52,
        31,
        53,
        30,
        31,
        54,
        55,
        56
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 24,
        ltop 22,
        lbottom 50,
        right 25,
        rtop 51,
        rbottom 26,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 112701, 10, -4 },
              { 11503, 10, -3 },
              { -6375, 10, -4 },
              { 10093, 10, -4 },
              { -10945, 10, -3 },
              { 1752, 10, -3 },
              { 96644, 10, -4 },
              { -54383, 10, -4 },
              { -25585, 10, -4 },
              { -47792, 10, -4 },
              { -46065, 10, -4 },
              { -34481, 10, -4 },
              { -32006, 10, -4 },
              { -68218, 10, -4 },
              { -1179, 10, -3 },
              { -75278, 10, -4 },
              { -75014, 10, -4 },
              { -3301, 10, -4 },
              { -89132, 10, -4 },
              { -88871, 10, -4 },
              { -95929, 10, -4 },
              { 19626, 10, -4 },
              { -115762, 10, -4 },
              { 3298, 10, -3 },
              { 43962, 10, -4 },
              { 57764, 10, -4 },
              { 60215, 10, -4 },
              { 68379, 10, -4 },
              { 83895, 10, -4 },
              { 73279, 10, -4 },
              { 81446, 10, -4 },
              { 105899, 10, -4 },
              { -46091, 10, -4 },
              { -54051, 10, -4 },
              { -45513, 10, -4 },
              { -50341, 10, -4 },
              { -36108, 10, -4 },
              { -29594, 10, -4 },
              { -32414, 10, -4 },
              { -25901, 10, -4 },
              { -70278, 10, -4 },
              { -69839, 10, -4 },
              { -4947, 10, -4 },
              { -5737, 10, -4 },
              { -94577, 10, -4 },
              { -93524, 10, -4 },
              { -126496, 10, -4 },
              { -112413, 10, -4 },
              { -114512, 10, -4 },
              { 33258, 10, -4 },
              { 43063, 10, -4 },
              { 52293, 10, -4 },
              { 66656, 10, -4 },
              { 75137, 10, -4 },
              { 8945, 10, -3 },
              { 101452, 10, -4 }
            },
            y {
              { 7268, 10, -4 },
              { -10465, 10, -4 },
              { -18708, 10, -4 },
              { 121, 10, -4 },
              { 2143, 10, -4 },
              { 21513, 10, -4 },
              { -8694, 10, -4 },
              { -3011, 10, -4 },
              { -5712, 10, -4 },
              { -1562, 10, -3 },
              { 8014, 10, -4 },
              { -16987, 10, -4 },
              { 726, 10, -3 },
              { -1716, 10, -4 },
              { -7775, 10, -4 },
              { -9068, 10, -4 },
              { 6932, 10, -4 },
              { 4393, 10, -4 },
              { -7772, 10, -4 },
              { 8229, 10, -4 },
              { 877, 10, -4 },
              { 9717, 10, -4 },
              { 11161, 10, -4 },
              { 3377, 10, -4 },
              { 1083, 10, -3 },
              { 5716, 10, -4 },
              { -7943, 10, -4 },
              { 14533, 10, -4 },
              { -3971, 10, -4 },
              { -12787, 10, -4 },
              { 9689, 10, -4 },
              { -1545, 10, -4 },
              { -15922, 10, -4 },
              { -24204, 10, -4 },
              { 7547, 10, -4 },
              { 17725, 10, -4 },
              { -17247, 10, -4 },
              { -26383, 10, -4 },
              { 8707, 10, -4 },
              { 15314, 10, -4 },
              { -15778, 10, -4 },
              { 12675, 10, -4 },
              { 1186, 10, -3 },
              { 8392, 10, -4 },
              { -13498, 10, -4 },
              { 15092, 10, -4 },
              { 10924, 10, -4 },
              { 21468, 10, -4 },
              { 794, 10, -3 },
              { -7197, 10, -4 },
              { 21467, 10, -4 },
              { -15148, 10, -4 },
              { 25216, 10, -4 },
              { -23431, 10, -4 },
              { 16905, 10, -4 },
              { 349, 10, -3 }
            },
            z {
              { -947, 10, -4 },
              { 11423, 10, -4 },
              { 3582, 10, -4 },
              { -538, 10, -4 },
              { -2786, 10, -4 },
              { -5135, 10, -4 },
              { -1314, 10, -4 },
              { 974, 10, -4 },
              { 215, 10, -3 },
              { -2545, 10, -4 },
              { 5865, 10, -4 },
              { 4816, 10, -4 },
              { -91, 10, -4 },
              { 3, 10, -3 },
              { 1779, 10, -4 },
              { -9493, 10, -4 },
              { 8608, 10, -4 },
              { -974, 10, -4 },
              { -10439, 10, -4 },
              { 7663, 10, -4 },
              { -1863, 10, -4 },
              { -2801, 10, -4 },
              { 6291, 10, -4 },
              { -196, 10, -3 },
              { -385, 10, -3 },
              { -3167, 10, -4 },
              { -4578, 10, -4 },
              { -1128, 10, -4 },
              { -1909, 10, -4 },
              { -395, 10, -3 },
              { -5, 10, -2 },
              { 6788, 10, -4 },
              { -13376, 10, -4 },
              { 188, 10, -4 },
              { 1681, 10, -3 },
              { 3084, 10, -4 },
              { 15661, 10, -4 },
              { 2025, 10, -4 },
              { -10957, 10, -4 },
              { 4068, 10, -4 },
              { -16423, 10, -4 },
              { 16243, 10, -4 },
              { 6853, 10, -4 },
              { -1087, 10, -3 },
              { -17898, 10, -4 },
              { 14656, 10, -4 },
              { 4142, 10, -4 },
              { 4707, 10, -4 },
              { 16685, 10, -4 },
              { 395, 10, -4 },
              { -5933, 10, -4 },
              { -6384, 10, -4 },
              { -57, 10, -4 },
              { -5101, 10, -4 },
              { 836, 10, -4 },
              { 15443, 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 "017D2C9300000001"
              },
              {
                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 { 1090006, 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 { 40598, 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 {
                  "10162869 55 13901907825617468088",
                  "10580692 12 18410575058893275144",
                  "106641 1 14045742634381562494",
                  "10674148 151 18113617897754616336",
                  "12013929 2 18273498962240157182",
                  "12089408 11 18411420647791413956",
                  "12522641 33 17917997169781453183",
                  "12559415 90 16630809881043331320",
                  "12664476 115 18343299267043028424",
                  "12741549 16 17489586762191672648",
                  "14251764 46 18410573989451699684",
                  "14251920 17 10303806589293987690",
                  "14428016 86 18408606964209846675",
                  "15061470 23 17703790306157964913",
                  "15065858 18 16630809898449923492",
                  "15247644 1 17022903441676173210",
                  "15347591 1 18046632479904883205",
                  "15510794 2 17894635889444255242",
                  "15840311 113 17968381247048498596",
                  "16728433 110 16845567635296150104",
                  "20105231 36 16153428359006808243",
                  "21057603 130 12103837957188583473",
                  "21792934 111 18273210924870469008",
                  "21792961 116 17531242846603978741",
                  "232437 2 18410573989446418463",
                  "23581129 1 18409449184756242788",
                  "249057 3 17967535709489071661",
                  "3092352 35 18335984247345373379",
                  "335352 9 18408325505358055045",
                  "33684 2 18410575088958059212",
                  "439807 62 18040715867035569962",
                  "44389302 135 18341888573136718570",
                  "4874694 18 17418376895839503798",
                  "5381727 24 18334296500980552843",
                  "57303763 39 11386665022208348521",
                  "59520757 100 16153721968052497794",
                  "59521270 166 18114177511372887109",
                  "59521660 218 17313654959272606123",
                  "6126387 218 18059857263708046858",
                  "67123 10 17989488523899242068",
                  "9663363 56 16805322207127132708",
                  "99344 41 18202567289014924455",
                  "9937071 3 17095241407274086706"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60469, 10, -2 },
                  { 4871, 10, -2 },
                  { 151, 10, -2 },
                  { 82, 10, -2 },
                  { 2304, 10, -2 },
                  { 1, 10, -1 },
                  { -2, 10, -2 },
                  { -189, 10, -2 },
                  { -398, 10, -2 },
                  { 19, 10, -2 },
                  { 1, 10, -2 },
                  { -41, 10, -2 },
                  { 5, 10, -2 },
                  { -144, 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 { 1278266, 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 { 3388, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              27,
              12,
              8,
              11,
              10,
              3,
              6,
              25,
              20,
              32,
              9,
              30,
              14,
              5,
              19,
              15,
              17,
              24,
              34,
              16,
              33,
              2,
              22,
              7,
              18,
              21,
              26,
              23,
              29,
              13,
              31,
              4,
              28
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.34",
          "10 0.37",
          "11 0.37",
          "12 0.3",
          "13 0.3",
          "14 0.1",
          "15 0.57",
          "16 -0.15",
          "17 -0.15",
          "18 0.34",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 0.08",
          "22 0.71",
          "23 0.28",
          "24 -0.14",
          "25 -0.18",
          "26 0.03",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.96",
          "4 -0.43",
          "41 0.15",
          "42 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.57",
          "7 -0.36",
          "8 -0.84",
          "9 -0.66"
        }
      },
      {
        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 { 112, 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 {
          "8",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "6 14 16 17 19 20 21 rings",
          "6 26 27 28 29 30 31 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}