PC-Compounds ::= {
  {
    id {
      id cid 54679578
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        20,
        20
      },
      aid2 {
        20,
        11,
        27,
        13,
        16,
        19,
        10,
        13,
        21,
        8,
        16,
        26,
        19,
        28,
        10,
        11,
        14,
        15,
        12,
        13,
        16,
        17,
        22,
        18,
        23,
        18,
        24,
        25,
        20,
        29,
        30
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -61708, 10, -4 },
              { 1308, 10, -4 },
              { 5516, 10, -4 },
              { -17808, 10, -4 },
              { -35287, 10, -4 },
              { 24342, 10, -4 },
              { -18722, 10, -4 },
              { -32417, 10, -4 },
              { 22704, 10, -4 },
              { 30544, 10, -4 },
              { 8016, 10, -4 },
              { 221, 10, -3 },
              { 10699, 10, -4 },
              { 29205, 10, -4 },
              { 44501, 10, -4 },
              { -12458, 10, -4 },
              { 43152, 10, -4 },
              { 5079, 10, -3 },
              { -39874, 10, -4 },
              { -54712, 10, -4 },
              { 30273, 10, -4 },
              { 2375, 10, -3 },
              { 50531, 10, -4 },
              { 48046, 10, -4 },
              { 61624, 10, -4 },
              { -13912, 10, -4 },
              { 5258, 10, -4 },
              { -36374, 10, -4 },
              { -57097, 10, -4 },
              { -59097, 10, -4 }
            },
            y {
              { 3644, 10, -4 },
              { 17386, 10, -4 },
              { -30335, 10, -4 },
              { -14584, 10, -4 },
              { 16843, 10, -4 },
              { -17387, 10, -4 },
              { -1973, 10, -4 },
              { -2501, 10, -4 },
              { 6724, 10, -4 },
              { -4828, 10, -4 },
              { 5366, 10, -4 },
              { -6815, 10, -4 },
              { -19178, 10, -4 },
              { 19155, 10, -4 },
              { -4099, 10, -4 },
              { -8296, 10, -4 },
              { 19933, 10, -4 },
              { 8319, 10, -4 },
              { 7355, 10, -4 },
              { 5271, 10, -4 },
              { -25614, 10, -4 },
              { 28514, 10, -4 },
              { -13117, 10, -4 },
              { 29626, 10, -4 },
              { 8947, 10, -4 },
              { 3064, 10, -4 },
              { 23608, 10, -4 },
              { -10262, 10, -4 },
              { -3721, 10, -4 },
              { 13977, 10, -4 }
            },
            z {
              { -10747, 10, -4 },
              { -199, 10, -3 },
              { 449, 10, -4 },
              { -10358, 10, -4 },
              { -2479, 10, -4 },
              { 565, 10, -4 },
              { 9197, 10, -4 },
              { 10018, 10, -4 },
              { -647, 10, -4 },
              { 209, 10, -4 },
              { -1154, 10, -4 },
              { -8, 10, -2 },
              { 12, 10, -3 },
              { -986, 10, -4 },
              { 717, 10, -4 },
              { -13, 10, -2 },
              { -479, 10, -4 },
              { 371, 10, -4 },
              { 386, 10, -3 },
              { 5434, 10, -4 },
              { 1188, 10, -4 },
              { -181, 10, -3 },
              { 1379, 10, -4 },
              { -788, 10, -4 },
              { 754, 10, -4 },
              { 16579, 10, -4 },
              { 4339, 10, -4 },
              { 15217, 10, -4 },
              { 11169, 10, -4 },
              { 10385, 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 "0342581A00000001"
              },
              {
                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 { 550627, 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 { 47238, 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 {
                  "10411042 1 17689717463513805394",
                  "11089746 13 17989203767683841352",
                  "11471102 20 18410294683660359298",
                  "11578080 2 13264125145159495620",
                  "12236239 1 17847061065024149087",
                  "12596602 18 14634880772427334029",
                  "12633257 1 16009032833946611760",
                  "13140716 1 18264204893630255810",
                  "13675066 3 18261681453660716344",
                  "14178342 30 17833540572796574248",
                  "14528608 73 18342455945961241173",
                  "14790565 3 18335995258898118356",
                  "15142383 8 9943539513745754951",
                  "15188451 53 15719967959430794009",
                  "15196674 1 18339082691621567818",
                  "15342168 16 18189059848823079276",
                  "15375358 24 18187652392282198331",
                  "16945 1 18336541712108294214",
                  "17834072 33 18343298184821584783",
                  "19784866 9 18410576167174198992",
                  "200 152 18202281390812066393",
                  "20157964 124 18409445848394829045",
                  "20645477 70 18342459184129439526",
                  "23402539 116 18201434821917767852",
                  "23402655 69 18273214222286565407",
                  "23559900 14 17386863715824445523",
                  "2748010 2 17905892831782521982",
                  "293599 30 18411142476282831140",
                  "335352 9 18411139135109492158",
                  "33824 294 18336267855649309810",
                  "34797466 226 15625942096424826016",
                  "351380 180 18334295362223226129",
                  "3545911 37 18335424573697157329",
                  "4072396 5 18261381231373246562",
                  "42630746 31 18341614793611650334",
                  "4325135 7 18273213115197736079",
                  "4340502 62 17822018601275551867",
                  "474 4 18410294726441337850",
                  "5104073 3 18409168848056811738",
                  "59755656 215 18339368479025096846",
                  "8272917 22 18341336591252495086",
                  "9999458 23 18113340821441465014"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 37504, 10, -2 },
                  { 118, 10, -1 },
                  { 222, 10, -2 },
                  { 81, 10, -2 },
                  { 1194, 10, -2 },
                  { 81, 10, -2 },
                  { -3, 10, -2 },
                  { -544, 10, -2 },
                  { -71, 10, -2 },
                  { -153, 10, -2 },
                  { -13, 10, -2 },
                  { 81, 10, -2 },
                  { 2, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 795717, 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 { 209, 10, 0 }
              }
            }
          }
        },
        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 "2012.02.08"
            },
            value ivec {
              1,
              3,
              11,
              10,
              5,
              6,
              9,
              4,
              2,
              8,
              7,
              12,
              13
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.29",
          "10 0.12",
          "11 0.05",
          "12 0.03",
          "13 0.62",
          "14 -0.15",
          "15 -0.15",
          "16 0.62",
          "17 -0.15",
          "18 -0.15",
          "19 0.57",
          "2 -0.53",
          "20 0.35",
          "21 0.37",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.37",
          "27 0.45",
          "28 0.37",
          "3 -0.57",
          "4 -0.57",
          "5 -0.57",
          "6 -0.55",
          "7 -0.43",
          "8 -0.43",
          "9 0.03"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 {
          "9",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "6 6 9 10 11 12 13 rings",
          "6 9 10 14 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 110
    }
  }
}