PC-Compounds ::= {
  {
    id {
      id cid 54688330
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        7,
        32,
        9,
        8,
        9,
        20,
        6,
        7,
        9,
        7,
        8,
        11,
        10,
        18,
        19,
        12,
        13,
        21,
        14,
        22,
        15,
        23,
        16,
        17,
        15,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          31,
          32
        },
        conformers {
          {
            x {
              { 4961, 10, -4 },
              { -13757, 10, -4 },
              { 8391, 10, -4 },
              { -5441, 10, -4 },
              { 18535, 10, -4 },
              { -19324, 10, -4 },
              { 5236, 10, -4 },
              { 19666, 10, -4 },
              { -409, 10, -3 },
              { -28213, 10, -4 },
              { 30167, 10, -4 },
              { 31909, 10, -4 },
              { -39883, 10, -4 },
              { 42427, 10, -4 },
              { 4329, 10, -3 },
              { -45496, 10, -4 },
              { -48379, 10, -4 },
              { -23117, 10, -4 },
              { -18838, 10, -4 },
              { 9564, 10, -4 },
              { -24748, 10, -4 },
              { 30086, 10, -4 },
              { 32673, 10, -4 },
              { 51317, 10, -4 },
              { 52823, 10, -4 },
              { -54494, 10, -4 },
              { -48384, 10, -4 },
              { -38773, 10, -4 },
              { -49457, 10, -4 },
              { -43969, 10, -4 },
              { -58332, 10, -4 },
              { 10678, 10, -4 }
            },
            y {
              { -24839, 10, -4 },
              { 19184, 10, -4 },
              { 16592, 10, -4 },
              { -3112, 10, -4 },
              { -546, 10, -3 },
              { -7772, 10, -4 },
              { -11076, 10, -4 },
              { 8451, 10, -4 },
              { 11772, 10, -4 },
              { -8033, 10, -4 },
              { -13161, 10, -4 },
              { 14512, 10, -4 },
              { -1545, 10, -4 },
              { -7135, 10, -4 },
              { 6676, 10, -4 },
              { 7167, 10, -4 },
              { -2221, 10, -4 },
              { -2037, 10, -4 },
              { -1807, 10, -3 },
              { 26638, 10, -4 },
              { -14347, 10, -4 },
              { -23962, 10, -4 },
              { 25303, 10, -4 },
              { -13272, 10, -4 },
              { 11323, 10, -4 },
              { 2516, 10, -4 },
              { 16878, 10, -4 },
              { 9377, 10, -4 },
              { 7723, 10, -4 },
              { -8805, 10, -4 },
              { -6088, 10, -4 },
              { -28512, 10, -4 }
            },
            z {
              { -4357, 10, -4 },
              { -6006, 10, -4 },
              { -1008, 10, -4 },
              { -5524, 10, -4 },
              { -485, 10, -4 },
              { -8997, 10, -4 },
              { -3607, 10, -4 },
              { 86, 10, -3 },
              { -4267, 10, -4 },
              { 3032, 10, -4 },
              { 104, 10, -3 },
              { 3894, 10, -4 },
              { 4802, 10, -4 },
              { 4051, 10, -4 },
              { 552, 10, -3 },
              { -6122, 10, -4 },
              { 17175, 10, -4 },
              { -17474, 10, -4 },
              { -12791, 10, -4 },
              { -21, 10, -4 },
              { 11212, 10, -4 },
              { -145, 10, -4 },
              { 4944, 10, -4 },
              { 5217, 10, -4 },
              { 7851, 10, -4 },
              { -10292, 10, -4 },
              { -1934, 10, -4 },
              { -14399, 10, -4 },
              { 21623, 10, -4 },
              { 24732, 10, -4 },
              { 14765, 10, -4 },
              { 2581, 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 "03427A4A00000001"
              },
              {
                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 { 421139, 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 { 30471, 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 {
                  "11132069 177 18412820304623906927",
                  "11471102 20 18412819183705897702",
                  "11680986 33 17980201885513827127",
                  "11796584 16 16370998573181488931",
                  "12119455 92 17846494833436217023",
                  "12236239 1 17632291285796896791",
                  "12251169 10 18413110580236494443",
                  "124424 183 18040431101586311933",
                  "13140716 1 18049434035812044552",
                  "13583140 156 16589681596313001780",
                  "13675066 3 18259984894407950477",
                  "14252887 29 18408611339769061354",
                  "14790565 3 18121225547804870996",
                  "15196674 1 18411132567128472255",
                  "15209294 21 17846780723565467969",
                  "15219456 202 18335978688491524149",
                  "15309172 13 18341610438319750311",
                  "15375358 24 18334009471967108327",
                  "16945 1 18266724952563422220",
                  "17844478 74 18186513306852215140",
                  "18186145 218 18202001049189750798",
                  "19784866 170 18408326557920460949",
                  "200 152 18131338710080791629",
                  "20261772 1 18341332266278281263",
                  "20645477 70 18339912728026461583",
                  "20739085 24 18337124401019582748",
                  "21267235 1 18409451346011301850",
                  "21637258 2 15574703742210605010",
                  "22182313 1 18267013969328586276",
                  "22854114 59 18342174466383556097",
                  "23184049 59 18412828005473907903",
                  "23402539 116 18337941363770347926",
                  "23557571 272 17241320262101417629",
                  "23559900 14 17822009744726075642",
                  "26918003 58 17821723931721197649",
                  "2748010 2 18266725914557053404",
                  "350125 39 18410855439371224300",
                  "5104073 3 18269827774277085306",
                  "53655031 270 18272089391842423185",
                  "602551 16 16298392404345264163"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 33313, 10, -2 },
                  { 912, 10, -2 },
                  { 18, 10, -1 },
                  { 98, 10, -2 },
                  { 443, 10, -2 },
                  { 9, 10, -2 },
                  { 24, 10, -2 },
                  { -46, 10, -2 },
                  { 328, 10, -2 },
                  { -78, 10, -2 },
                  { -26, 10, -2 },
                  { 102, 10, -2 },
                  { 3, 10, -2 },
                  { 41, 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 { 708755, 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 { 1849, 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 "2011.09.13"
            },
            value ivec {
              1,
              12,
              10,
              11,
              8,
              7,
              9,
              13,
              4,
              3,
              2,
              5,
              6
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.53",
          "10 -0.29",
          "11 -0.15",
          "12 -0.15",
          "13 -0.28",
          "14 -0.15",
          "15 -0.15",
          "16 0.14",
          "17 0.14",
          "2 -0.57",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "3 -0.55",
          "32 0.45",
          "4 -0.12",
          "5 0.03",
          "6 0.28",
          "7 0.05",
          "8 0.12",
          "9 0.62"
        }
      },
      {
        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 { 2, 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 {
          "6",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 donor",
          "3 13 16 17 hydrophobe",
          "6 3 4 5 7 8 9 rings",
          "6 5 8 11 12 14 15 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 15
    }
  }
}