PC-Compounds ::= {
  {
    id {
      id cid 54679543
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        9,
        27,
        10,
        13,
        7,
        10,
        19,
        13,
        16,
        24,
        7,
        9,
        11,
        12,
        9,
        10,
        13,
        14,
        20,
        15,
        21,
        15,
        22,
        23,
        17,
        25,
        26,
        18,
        28,
        29,
        30
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { -3372, 10, -4 },
              { -1963, 10, -4 },
              { -24145, 10, -4 },
              { 17575, 10, -4 },
              { -2472, 10, -3 },
              { 1735, 10, -3 },
              { 24496, 10, -4 },
              { -3887, 10, -4 },
              { 2618, 10, -4 },
              { 3859, 10, -4 },
              { 24563, 10, -4 },
              { 38463, 10, -4 },
              { -18607, 10, -4 },
              { 38522, 10, -4 },
              { 45462, 10, -4 },
              { -39076, 10, -4 },
              { -44061, 10, -4 },
              { -53076, 10, -4 },
              { 23011, 10, -4 },
              { 19498, 10, -4 },
              { 43951, 10, -4 },
              { 43967, 10, -4 },
              { 56308, 10, -4 },
              { -19039, 10, -4 },
              { -41259, 10, -4 },
              { -43629, 10, -4 },
              { -1299, 10, -3 },
              { -40199, 10, -4 },
              { -56361, 10, -4 },
              { -57302, 10, -4 }
            },
            y {
              { 18368, 10, -4 },
              { -29492, 10, -4 },
              { -1255, 10, -3 },
              { -17649, 10, -4 },
              { 305, 10, -4 },
              { 6504, 10, -4 },
              { -5473, 10, -4 },
              { -5833, 10, -4 },
              { 599, 10, -3 },
              { -18655, 10, -4 },
              { 18536, 10, -4 },
              { -5544, 10, -4 },
              { -6471, 10, -4 },
              { 18513, 10, -4 },
              { 6487, 10, -4 },
              { 1115, 10, -4 },
              { 13154, 10, -4 },
              { 12695, 10, -4 },
              { -26198, 10, -4 },
              { 28122, 10, -4 },
              { -14888, 10, -4 },
              { 27909, 10, -4 },
              { 6494, 10, -4 },
              { 4966, 10, -4 },
              { 2033, 10, -4 },
              { -8132, 10, -4 },
              { 17154, 10, -4 },
              { 2285, 10, -3 },
              { 21813, 10, -4 },
              { 3302, 10, -4 }
            },
            z {
              { 236, 10, -3 },
              { -539, 10, -4 },
              { 10767, 10, -4 },
              { -842, 10, -4 },
              { -8679, 10, -4 },
              { 598, 10, -4 },
              { -477, 10, -4 },
              { 959, 10, -4 },
              { 1324, 10, -4 },
              { -197, 10, -4 },
              { 938, 10, -4 },
              { -1199, 10, -4 },
              { 1677, 10, -4 },
              { 222, 10, -4 },
              { -846, 10, -4 },
              { -10167, 10, -4 },
              { -2887, 10, -4 },
              { 6987, 10, -4 },
              { -1627, 10, -4 },
              { 1764, 10, -4 },
              { -2033, 10, -4 },
              { 498, 10, -4 },
              { -1403, 10, -4 },
              { -15699, 10, -4 },
              { -20851, 10, -4 },
              { -6464, 10, -4 },
              { 2989, 10, -4 },
              { -5936, 10, -4 },
              { 11853, 10, -4 },
              { 10378, 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 "034257F700000001"
              },
              {
                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 { 430137, 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 { 40622, 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 17402049998702948831",
                  "10608611 8 18265612276613061392",
                  "10967382 1 18410572864629178060",
                  "11471102 20 18411133610863527980",
                  "11543360 7 15410614847637895120",
                  "11796584 16 14692572095875535397",
                  "12236239 1 17704071768476217329",
                  "12644460 14 18187359870449330898",
                  "12730499 353 18335143055829101275",
                  "13140716 1 18408881871406478842",
                  "13464514 151 18337952281930531521",
                  "13583140 156 16443605987289028021",
                  "14911166 2 18412547613509405630",
                  "15099037 51 18411136935674643342",
                  "15196674 1 18410574024138576646",
                  "15219456 202 18333734636767270211",
                  "15375358 24 18408884044374768794",
                  "16945 1 18413113883483180378",
                  "18186145 218 18409158909402267885",
                  "18222031 100 8430314619420440317",
                  "19784866 34 18411133632591506977",
                  "19784866 9 18411417272189667001",
                  "200 152 17846776312644714564",
                  "20645477 56 17894910732943838445",
                  "20645477 70 18272652316221401798",
                  "231179 274 17821999887654532885",
                  "2334 1 17907860961643275378",
                  "23402539 116 18272926150709612596",
                  "23402655 69 18273212027895939348",
                  "23493267 7 17967810595695852312",
                  "23559900 14 18343018935234129696",
                  "25 1 18409724049984156239",
                  "2748010 2 18052826033521034974",
                  "293599 30 18410294731047632316",
                  "335352 9 18410856543177553438",
                  "34934 24 18339071701148358560",
                  "4047638 21 18187646885928467628",
                  "4072396 5 18264753412071394002",
                  "474 4 18411138013595487433",
                  "495365 180 17417519324367503352",
                  "5104073 3 18261950855642653208",
                  "543358 83 18270402680865284121",
                  "602551 16 16154007819115332425",
                  "633830 44 18342454841811735671",
                  "76465 3 10303824154602511028",
                  "8272917 22 18271528580978030743"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 34286, 10, -2 },
                  { 919, 10, -2 },
                  { 229, 10, -2 },
                  { 78, 10, -2 },
                  { 608, 10, -2 },
                  { 8, 10, -1 },
                  { -2, 10, -2 },
                  { -508, 10, -2 },
                  { -17, 10, -2 },
                  { -53, 10, -2 },
                  { 15, 10, -2 },
                  { 61, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 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 { 734892, 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 { 1883, 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,
              3,
              16,
              12,
              13,
              5,
              9,
              11,
              14,
              4,
              8,
              7,
              10,
              2,
              6,
              15
            }
          }
        }
      }
    },
    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 -0.53",
          "10 0.62",
          "11 -0.15",
          "12 -0.15",
          "13 0.62",
          "14 -0.15",
          "15 -0.15",
          "16 0.44",
          "17 -0.29",
          "18 -0.3",
          "19 0.37",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.37",
          "27 0.45",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "4 -0.55",
          "5 -0.73",
          "6 0.03",
          "7 0.12",
          "8 0.03",
          "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 { 4, 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 {
          "8",
          "1 1 donor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "6 4 6 7 8 9 10 rings",
          "6 6 7 11 12 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}