PC-Compounds ::= {
  {
    id {
      id cid 54750327
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        30,
        31,
        32,
        32,
        33
      },
      aid2 {
        30,
        13,
        38,
        14,
        39,
        19,
        48,
        18,
        20,
        23,
        29,
        31,
        53,
        15,
        26,
        27,
        29,
        51,
        52,
        13,
        14,
        15,
        34,
        18,
        19,
        16,
        35,
        20,
        36,
        17,
        21,
        37,
        18,
        23,
        22,
        22,
        24,
        28,
        29,
        25,
        25,
        30,
        31,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        32,
        33,
        33,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 14,
        bottom 15,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 18,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 16,
        bottom 12,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 10,
        top 12,
        bottom 20,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 14,
        top 17,
        bottom 21,
        below 37,
        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,
          52,
          53
        },
        conformers {
          {
            x {
              { -43753, 10, -4 },
              { 27311, 10, -4 },
              { 1991, 10, -4 },
              { 16529, 10, -4 },
              { 3802, 10, -4 },
              { 29805, 10, -4 },
              { -17659, 10, -4 },
              { 14673, 10, -4 },
              { -36461, 10, -4 },
              { 40605, 10, -4 },
              { 37009, 10, -4 },
              { 15979, 10, -4 },
              { 16515, 10, -4 },
              { 2064, 10, -4 },
              { 27175, 10, -4 },
              { -9315, 10, -4 },
              { -906, 10, -3 },
              { 3762, 10, -4 },
              { 18749, 10, -4 },
              { 26629, 10, -4 },
              { -22954, 10, -4 },
              { 22878, 10, -4 },
              { -18101, 10, -4 },
              { -31437, 10, -4 },
              { -29218, 10, -4 },
              { 50662, 10, -4 },
              { 41728, 10, -4 },
              { -27428, 10, -4 },
              { 24243, 10, -4 },
              { -4158, 10, -3 },
              { -37667, 10, -4 },
              { -497, 10, -2 },
              { -47778, 10, -4 },
              { 17318, 10, -4 },
              { 341, 10, -4 },
              { 25482, 10, -4 },
              { -7106, 10, -4 },
              { 28019, 10, -4 },
              { 3602, 10, -4 },
              { 48644, 10, -4 },
              { 51728, 10, -4 },
              { 6059, 10, -3 },
              { 36374, 10, -4 },
              { 38373, 10, -4 },
              { 52173, 10, -4 },
              { -20901, 10, -4 },
              { -37579, 10, -4 },
              { 18518, 10, -4 },
              { -57385, 10, -4 },
              { -54057, 10, -4 },
              { 44675, 10, -4 },
              { 39247, 10, -4 },
              { -27822, 10, -4 }
            },
            y {
              { 2393, 10, -3 },
              { 1625, 10, -4 },
              { 28637, 10, -4 },
              { -24034, 10, -4 },
              { -3628, 10, -4 },
              { 34, 10, -4 },
              { -19939, 10, -4 },
              { -32994, 10, -4 },
              { -29074, 10, -4 },
              { 14042, 10, -4 },
              { -27956, 10, -4 },
              { 13307, 10, -4 },
              { 589, 10, -4 },
              { 15615, 10, -4 },
              { 13052, 10, -4 },
              { 14993, 10, -4 },
              { 1426, 10, -4 },
              { -736, 10, -4 },
              { -12192, 10, -4 },
              { 188, 10, -4 },
              { 18544, 10, -4 },
              { -12495, 10, -4 },
              { -8656, 10, -4 },
              { 7297, 10, -4 },
              { -5639, 10, -4 },
              { 14315, 10, -4 },
              { 25958, 10, -4 },
              { 31227, 10, -4 },
              { -25468, 10, -4 },
              { 9267, 10, -4 },
              { -16089, 10, -4 },
              { -1235, 10, -4 },
              { -13911, 10, -4 },
              { 22059, 10, -4 },
              { 8367, 10, -4 },
              { 21333, 10, -4 },
              { 22345, 10, -4 },
              { -6768, 10, -4 },
              { 35153, 10, -4 },
              { 2203, 10, -3 },
              { 4614, 10, -4 },
              { 16344, 10, -4 },
              { 25018, 10, -4 },
              { 35032, 10, -4 },
              { 27556, 10, -4 },
              { 39116, 10, -4 },
              { 34401, 10, -4 },
              { -3169, 10, -3 },
              { 209, 10, -4 },
              { -22121, 10, -4 },
              { -21452, 10, -4 },
              { -36576, 10, -4 },
              { -30467, 10, -4 }
            },
            z {
              { 20694, 10, -4 },
              { -22544, 10, -4 },
              { 8397, 10, -4 },
              { -12286, 10, -4 },
              { -33658, 10, -4 },
              { 26271, 10, -4 },
              { -19101, 10, -4 },
              { 15637, 10, -4 },
              { -3031, 10, -4 },
              { 647, 10, -4 },
              { 18615, 10, -4 },
              { -4303, 10, -4 },
              { -13256, 10, -4 },
              { 248, 10, -3 },
              { 6346, 10, -4 },
              { -7907, 10, -4 },
              { -14299, 10, -4 },
              { -21724, 10, -4 },
              { -538, 10, -3 },
              { 14375, 10, -4 },
              { -248, 10, -3 },
              { 7419, 10, -4 },
              { -13314, 10, -4 },
              { 1947, 10, -4 },
              { -3333, 10, -4 },
              { 11262, 10, -4 },
              { -7762, 10, -4 },
              { -2903, 10, -4 },
              { 14233, 10, -4 },
              { 11548, 10, -4 },
              { 114, 10, -3 },
              { 15756, 10, -4 },
              { 10513, 10, -4 },
              { -10775, 10, -4 },
              { 10526, 10, -4 },
              { 13369, 10, -4 },
              { -15812, 10, -4 },
              { -27413, 10, -4 },
              { 1363, 10, -4 },
              { 18784, 10, -4 },
              { 16212, 10, -4 },
              { 7057, 10, -4 },
              { -17242, 10, -4 },
              { -2604, 10, -4 },
              { -10717, 10, -4 },
              { -6566, 10, -4 },
              { -1008, 10, -4 },
              { -6675, 10, -4 },
              { 2331, 10, -3 },
              { 13875, 10, -4 },
              { 17189, 10, -4 },
              { 23479, 10, -4 },
              { -7191, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03436C7700000001"
              },
              {
                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 { 1296427, 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 { 76269, 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 15983993698633807087",
                  "1100329 8 15605998751420981589",
                  "11421498 54 17751954425581161541",
                  "11578080 2 17749940073087242013",
                  "11595378 159 18413392055455752801",
                  "12160290 23 16269639101484331196",
                  "12363563 72 14779260912703231005",
                  "12422481 6 17703782579928257506",
                  "12553582 1 18339917242327109653",
                  "12633257 1 18198060283673036523",
                  "12892183 10 18334017172811919081",
                  "13140716 1 18057619663552289885",
                  "13224815 77 18113338609105909729",
                  "13583140 156 18338499902935196541",
                  "13726171 33 17984173420472707712",
                  "13782708 43 15337724970273220502",
                  "14223421 5 18340491075637702709",
                  "14341114 328 18337394953836378992",
                  "14787075 74 18121501516463910676",
                  "14790565 3 18055363692983254668",
                  "14955137 171 17916597569089482712",
                  "15484559 13 10821825162690898345",
                  "17349148 13 16950569912536167064",
                  "17809404 112 15430021172023011195",
                  "17974551 9 17764846036154862723",
                  "1813 80 16732989700009807663",
                  "18981168 100 15338823313712251342",
                  "20764821 26 17170144609644339323",
                  "20775530 9 17171517676081361635",
                  "21033648 29 16056881346862795291",
                  "21421861 104 18334865991229727553",
                  "21756936 100 18057874935197421000",
                  "23419403 2 13718659442366812316",
                  "23559900 14 18126586530309464525",
                  "238 59 12036032169285900731",
                  "25222932 49 18194125337926990547",
                  "3797600 57 18201999975416323888",
                  "392239 28 18263640839173653834",
                  "44802255 64 8930430812743047598",
                  "460360 51 18262235517727910821",
                  "495365 180 16127816232402637541",
                  "6287921 2 18187363190691568290",
                  "6823239 73 17845116028754225157",
                  "7097593 13 18408882897924598865"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62408, 10, -2 },
                  { 927, 10, -2 },
                  { 345, 10, -2 },
                  { 235, 10, -2 },
                  { 319, 10, -2 },
                  { 68, 10, -2 },
                  { -6, 10, -1 },
                  { -121, 10, -2 },
                  { 528, 10, -2 },
                  { -24, 10, -2 },
                  { 99, 10, -2 },
                  { -84, 10, -2 },
                  { 63, 10, -2 },
                  { -156, 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 { 1376496, 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 { 3327, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              3,
              4,
              2
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.81",
          "11 -0.8",
          "13 0.48",
          "14 0.28",
          "15 0.33",
          "16 0.28",
          "17 -0.12",
          "18 0.49",
          "19 -0.06",
          "2 -0.68",
          "20 0.49",
          "21 -0.17",
          "22 0.03",
          "23 -0.18",
          "24 0.03",
          "25 0.03",
          "26 0.27",
          "27 0.27",
          "28 -0.3",
          "29 0.62",
          "3 -0.68",
          "30 0.18",
          "31 0.08",
          "32 -0.15",
          "33 -0.15",
          "38 0.4",
          "39 0.4",
          "4 -0.53",
          "46 0.15",
          "47 0.15",
          "48 0.45",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.37",
          "52 0.37",
          "53 0.45",
          "6 -0.57",
          "7 -0.85",
          "8 -0.57",
          "9 -0.53"
        }
      },
      {
        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 { 24, 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 {
          "15",
          "1 10 cation",
          "1 11 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "6 12 13 14 16 17 18 rings",
          "6 12 13 15 19 20 22 rings",
          "6 16 17 21 23 24 25 rings",
          "6 24 25 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 60
    }
  }
}