PC-Compounds ::= {
  {
    id {
      id cid 54711398
    },
    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 {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        9,
        30,
        10,
        12,
        8,
        12,
        22,
        9,
        10,
        12,
        8,
        9,
        13,
        10,
        11,
        18,
        19,
        14,
        15,
        20,
        21,
        16,
        23,
        17,
        24,
        25,
        26,
        27,
        17,
        28,
        29
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { -208, 10, -4 },
              { -2417, 10, -3 },
              { -10945, 10, -4 },
              { 10664, 10, -4 },
              { -6807, 10, -4 },
              { 16546, 10, -4 },
              { -30941, 10, -4 },
              { 20333, 10, -4 },
              { 2376, 10, -4 },
              { -20996, 10, -4 },
              { -43333, 10, -4 },
              { -2661, 10, -4 },
              { 26456, 10, -4 },
              { 33625, 10, -4 },
              { -53022, 10, -4 },
              { 39753, 10, -4 },
              { 43332, 10, -4 },
              { -26051, 10, -4 },
              { -33889, 10, -4 },
              { -48434, 10, -4 },
              { -40371, 10, -4 },
              { 13686, 10, -4 },
              { 24049, 10, -4 },
              { 36497, 10, -4 },
              { -48337, 10, -4 },
              { -61826, 10, -4 },
              { -56402, 10, -4 },
              { 47313, 10, -4 },
              { 53669, 10, -4 },
              { -9699, 10, -4 }
            },
            y {
              { 22454, 10, -4 },
              { 8876, 10, -4 },
              { -24258, 10, -4 },
              { -17853, 10, -4 },
              { -848, 10, -4 },
              { 5595, 10, -4 },
              { -2834, 10, -4 },
              { -7856, 10, -4 },
              { 8915, 10, -4 },
              { 2349, 10, -4 },
              { 6023, 10, -4 },
              { -15273, 10, -4 },
              { 15377, 10, -4 },
              { -11544, 10, -4 },
              { 849, 10, -4 },
              { 11737, 10, -4 },
              { -1707, 10, -4 },
              { -3389, 10, -4 },
              { -12962, 10, -4 },
              { 6484, 10, -4 },
              { 16281, 10, -4 },
              { -27541, 10, -4 },
              { 25973, 10, -4 },
              { -22015, 10, -4 },
              { 631, 10, -4 },
              { 7328, 10, -4 },
              { -9276, 10, -4 },
              { 19425, 10, -4 },
              { -4511, 10, -4 },
              { 23768, 10, -4 }
            },
            z {
              { -2661, 10, -4 },
              { -16197, 10, -4 },
              { -4575, 10, -4 },
              { -816, 10, -4 },
              { -383, 10, -3 },
              { 231, 10, -4 },
              { 3919, 10, -4 },
              { 874, 10, -4 },
              { -2225, 10, -4 },
              { -6289, 10, -4 },
              { 4955, 10, -4 },
              { -3126, 10, -4 },
              { 1962, 10, -4 },
              { 3176, 10, -4 },
              { 15461, 10, -4 },
              { 4268, 10, -4 },
              { 4873, 10, -4 },
              { 13716, 10, -4 },
              { 965, 10, -4 },
              { -474, 10, -3 },
              { 7454, 10, -4 },
              { -303, 10, -4 },
              { 1556, 10, -4 },
              { 3663, 10, -4 },
              { 25352, 10, -4 },
              { 16016, 10, -4 },
              { 13031, 10, -4 },
              { 559, 10, -3 },
              { 6665, 10, -4 },
              { -4274, 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 "0342D46600000001"
              },
              {
                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 { 412127, 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 { 35546, 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 {
                  "10493431 412 18341332300553565328",
                  "10967382 1 18410846651714714230",
                  "11132069 177 18340187679438056824",
                  "11471102 20 18411692171371006780",
                  "12236239 1 17632853110521555997",
                  "12251169 10 18409731776487773515",
                  "12390115 104 17837497710739962912",
                  "13140716 1 18338790234471562338",
                  "13380535 21 18338516456002431846",
                  "13583140 156 16806141329260107620",
                  "14178342 30 17981026824451689320",
                  "14252887 29 18336273353112444739",
                  "14289901 80 16370728084636012732",
                  "15196674 1 18411697724816591270",
                  "15209294 21 18060704983326572465",
                  "15219456 202 18188203209084981037",
                  "15295992 7 17703787084594610283",
                  "15309172 13 18411416202806146079",
                  "15375462 189 18114170930807801746",
                  "16945 1 18339911637573980614",
                  "17844478 74 17894907412628254573",
                  "18186145 218 18272082799410456828",
                  "18785283 64 17824834565928150261",
                  "200 152 18200579385487983271",
                  "20261772 1 18409451414071291771",
                  "20645477 70 18267004086287292719",
                  "20739085 24 18265633012335715689",
                  "21041028 32 17699573545762909634",
                  "21267235 1 18336830772171667410",
                  "21501502 16 18194395826081647230",
                  "21637258 2 15574704811889433922",
                  "22182313 1 18263358084175480316",
                  "22854114 59 18409450280394929041",
                  "23184049 59 18410857659251741609",
                  "2334 1 18122050160213591198",
                  "23402539 116 17989478628231340716",
                  "23463225 33 18335976549835064030",
                  "23493267 7 17532075116671245613",
                  "23557571 272 17023459725507541133",
                  "23559900 14 16951401010177556930",
                  "2748010 2 17836071283190891934",
                  "465052 167 17749685068405023395",
                  "5104073 3 18267290114599075082",
                  "58807428 26 18337376219648054762",
                  "602551 16 16371016234070906497",
                  "69090 78 18339915000011380799"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 32726, 10, -2 },
                  { 859, 10, -2 },
                  { 188, 10, -2 },
                  { 98, 10, -2 },
                  { 535, 10, -2 },
                  { 38, 10, -2 },
                  { -1, 10, -2 },
                  { -143, 10, -2 },
                  { 387, 10, -2 },
                  { -72, 10, -2 },
                  { -22, 10, -2 },
                  { 102, 10, -2 },
                  { -12, 10, -2 },
                  { 5, 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 { 699905, 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 { 1806, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              16,
              17,
              12,
              13,
              9,
              10,
              11,
              14,
              2,
              6,
              4,
              5,
              8,
              7,
              3
            }
          }
        }
      }
    },
    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 {
          "21",
          "1 -0.53",
          "10 0.49",
          "12 0.62",
          "13 -0.15",
          "14 -0.15",
          "16 -0.15",
          "17 -0.15",
          "2 -0.57",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.45",
          "4 -0.55",
          "5 0.03",
          "6 0.03",
          "7 0.06",
          "8 0.12",
          "9 0.05"
        }
      },
      {
        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 { 3, 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 {
          "7",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "6 4 5 6 8 9 12 rings",
          "6 6 8 13 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 36
    }
  }
}