PC-Compounds ::= {
  {
    id {
      id cid 71305064
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        38,
        15,
        16,
        18,
        45,
        22,
        48,
        20,
        23,
        12,
        16,
        28,
        15,
        19,
        32,
        14,
        20,
        36,
        21,
        46,
        47,
        13,
        15,
        25,
        17,
        26,
        16,
        18,
        27,
        29,
        30,
        31,
        33,
        34,
        22,
        23,
        35,
        21,
        24,
        37,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 8,
        top 13,
        bottom 15,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 12,
        bottom 17,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 10,
        top 18,
        bottom 16,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 9,
        top 22,
        bottom 23,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 11,
        top 24,
        bottom 20,
        below 37,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -20462, 10, -4 },
              { -21341, 10, -4 },
              { 6956, 10, -4 },
              { 16041, 10, -4 },
              { -3597, 10, -3 },
              { 50645, 10, -4 },
              { -64276, 10, -4 },
              { -318, 10, -4 },
              { -32397, 10, -4 },
              { 31682, 10, -4 },
              { 66372, 10, -4 },
              { -13526, 10, -4 },
              { -19066, 10, -4 },
              { 22289, 10, -4 },
              { -22546, 10, -4 },
              { 8957, 10, -4 },
              { -10045, 10, -4 },
              { 209, 10, -2 },
              { -42454, 10, -4 },
              { 45279, 10, -4 },
              { 52944, 10, -4 },
              { -38107, 10, -4 },
              { -55264, 10, -4 },
              { 53709, 10, -4 },
              { -1288, 10, -3 },
              { -29059, 10, -4 },
              { 25899, 10, -4 },
              { 2107, 10, -4 },
              { -372, 10, -4 },
              { -8337, 10, -4 },
              { -14618, 10, -4 },
              { -32521, 10, -4 },
              { 30632, 10, -4 },
              { 14106, 10, -4 },
              { -44335, 10, -4 },
              { 28165, 10, -4 },
              { 47963, 10, -4 },
              { -24347, 10, -4 },
              { -4577, 10, -3 },
              { -28757, 10, -4 },
              { -56742, 10, -4 },
              { 58626, 10, -4 },
              { 59247, 10, -4 },
              { 43669, 10, -4 },
              { 6914, 10, -4 },
              { 65787, 10, -4 },
              { 71728, 10, -4 },
              { -33215, 10, -4 }
            },
            y {
              { 34034, 10, -4 },
              { 4856, 10, -4 },
              { -704, 10, -3 },
              { -6279, 10, -4 },
              { -30471, 10, -4 },
              { 8925, 10, -4 },
              { -16945, 10, -4 },
              { 12978, 10, -4 },
              { -2053, 10, -4 },
              { -4444, 10, -4 },
              { -13722, 10, -4 },
              { 12901, 10, -4 },
              { 27027, 10, -4 },
              { 565, 10, -3 },
              { 4815, 10, -4 },
              { 2872, 10, -4 },
              { 35318, 10, -4 },
              { 6157, 10, -4 },
              { -1003, 10, -3 },
              { -1957, 10, -4 },
              { -14388, 10, -4 },
              { -24517, 10, -4 },
              { -8599, 10, -4 },
              { -15089, 10, -4 },
              { 7713, 10, -4 },
              { 26294, 10, -4 },
              { 15381, 10, -4 },
              { 20686, 10, -4 },
              { 3737, 10, -3 },
              { 30301, 10, -4 },
              { 45072, 10, -4 },
              { -1612, 10, -4 },
              { 7956, 10, -4 },
              { 14054, 10, -4 },
              { -5637, 10, -4 },
              { -13826, 10, -4 },
              { -23366, 10, -4 },
              { 42729, 10, -4 },
              { -30333, 10, -4 },
              { -25158, 10, -4 },
              { 1018, 10, -4 },
              { -6233, 10, -4 },
              { -23952, 10, -4 },
              { -15595, 10, -4 },
              { -7358, 10, -4 },
              { -14136, 10, -4 },
              { -21906, 10, -4 },
              { -39663, 10, -4 }
            },
            z {
              { -4574, 10, -4 },
              { -16097, 10, -4 },
              { 8896, 10, -4 },
              { -25058, 10, -4 },
              { 7609, 10, -4 },
              { -1222, 10, -4 },
              { 4232, 10, -4 },
              { -335, 10, -4 },
              { 3094, 10, -4 },
              { -795, 10, -4 },
              { -622, 10, -4 },
              { 5414, 10, -4 },
              { 7778, 10, -4 },
              { -4953, 10, -4 },
              { -3863, 10, -4 },
              { 1907, 10, -4 },
              { 16839, 10, -4 },
              { -20134, 10, -4 },
              { -352, 10, -3 },
              { 754, 10, -4 },
              { 5089, 10, -4 },
              { -5137, 10, -4 },
              { 4408, 10, -4 },
              { 20289, 10, -4 },
              { 15066, 10, -4 },
              { 1223, 10, -3 },
              { -1396, 10, -4 },
              { -6487, 10, -4 },
              { 12129, 10, -4 },
              { 26412, 10, -4 },
              { 18841, 10, -4 },
              { 13247, 10, -4 },
              { -2482, 10, -3 },
              { -23482, 10, -4 },
              { -13386, 10, -4 },
              { 903, 10, -4 },
              { 1254, 10, -4 },
              { -2605, 10, -4 },
              { -10368, 10, -4 },
              { -10804, 10, -4 },
              { 9631, 10, -4 },
              { 24479, 10, -4 },
              { 2357, 10, -3 },
              { 24645, 10, -4 },
              { -21891, 10, -4 },
              { -10791, 10, -4 },
              { 2248, 10, -4 },
              { 6035, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0440076800000001"
              },
              {
                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 { 377993, 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 { 76138, 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 {
                  "12166972 35 17894914044290037148",
                  "12236239 1 18113620083966523781",
                  "12596602 18 18335696123205037208",
                  "12633257 1 16415473899965706894",
                  "12760667 363 18411978070665322063",
                  "12788726 201 18268732604623854885",
                  "12969540 37 17543909470006972087",
                  "13533116 47 18187930612138110324",
                  "13540713 4 17201092382857756500",
                  "13583140 156 17416384499639776282",
                  "14178342 30 18127139584484317988",
                  "14251740 79 18040714762163767739",
                  "14251752 14 17967806125220433231",
                  "14251764 30 17896325886493615835",
                  "15099037 37 18202563943103109252",
                  "17349148 13 18040157292873140602",
                  "17492 89 18270121197879238502",
                  "1813 80 18200610193141087461",
                  "19784866 240 17894354366937931047",
                  "200 152 18113617897875753217",
                  "21150785 3 17022908960782779774",
                  "21304303 282 17834936595707920885",
                  "21728266 224 18336823109058065048",
                  "22182313 1 17130998559742509268",
                  "23402539 116 18411697677550735309",
                  "23557571 272 18059583442548024780",
                  "23559900 14 18336818796742543041",
                  "3004659 81 18040149647499304083",
                  "314173 85 17988376939667036245",
                  "4409770 3 18264202527298967485",
                  "463206 1 18263641930170219899",
                  "5104073 3 18201430347295322448",
                  "5326457 24 17969491620363657978",
                  "59682541 52 14491012931465093691"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4329, 10, -1 },
                  { 1373, 10, -2 },
                  { 323, 10, -2 },
                  { 156, 10, -2 },
                  { 807, 10, -2 },
                  { 212, 10, -2 },
                  { -48, 10, -2 },
                  { -1176, 10, -2 },
                  { 343, 10, -2 },
                  { -402, 10, -2 },
                  { 13, 10, -1 },
                  { 124, 10, -2 },
                  { 8, 10, -2 },
                  { -83, 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 { 846364, 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 { 2575, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              21,
              24,
              12,
              25,
              6,
              19,
              28,
              29,
              26,
              20,
              11,
              10,
              18,
              16,
              22,
              15,
              9,
              5,
              4,
              14,
              30,
              8,
              17,
              27,
              23,
              7,
              3,
              2,
              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 {
          "31",
          "1 -0.68",
          "10 -0.73",
          "11 -0.99",
          "12 0.36",
          "13 0.28",
          "14 0.36",
          "15 0.57",
          "16 0.57",
          "18 0.28",
          "19 0.36",
          "2 -0.57",
          "20 0.57",
          "21 0.33",
          "22 0.28",
          "23 0.45",
          "28 0.37",
          "3 -0.57",
          "32 0.37",
          "36 0.37",
          "38 0.4",
          "4 -0.68",
          "41 0.06",
          "45 0.4",
          "46 0.36",
          "47 0.36",
          "48 0.4",
          "5 -0.68",
          "6 -0.57",
          "7 -0.57",
          "8 -0.73",
          "9 -0.73"
        }
      },
      {
        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 { 13, 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 {
          "15",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 donor",
          "1 11 cation",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor"
        }
      }
    },
    count {
      heavy-atom 24,
      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 16
    }
  }
}