PC-Compounds ::= {
  {
    id {
      id cid 54686951
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        10,
        32,
        11,
        15,
        7,
        11,
        14,
        15,
        18,
        31,
        18,
        22,
        8,
        12,
        10,
        13,
        10,
        11,
        15,
        16,
        24,
        17,
        25,
        26,
        27,
        28,
        17,
        29,
        30,
        19,
        21,
        33,
        21,
        22,
        23,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 6408, 10, -4 },
              { 9261, 10, -4 },
              { -10955, 10, -4 },
              { 28592, 10, -4 },
              { -15252, 10, -4 },
              { -35243, 10, -4 },
              { 34906, 10, -4 },
              { 27228, 10, -4 },
              { 6973, 10, -4 },
              { 12835, 10, -4 },
              { 14994, 10, -4 },
              { 48643, 10, -4 },
              { 33476, 10, -4 },
              { 3665, 10, -3 },
              { -7428, 10, -4 },
              { 54675, 10, -4 },
              { 47091, 10, -4 },
              { -29387, 10, -4 },
              { -36366, 10, -4 },
              { -56636, 10, -4 },
              { -50249, 10, -4 },
              { -48751, 10, -4 },
              { -71466, 10, -4 },
              { 54999, 10, -4 },
              { 28038, 10, -4 },
              { 4456, 10, -3 },
              { 40914, 10, -4 },
              { 30624, 10, -4 },
              { 6529, 10, -3 },
              { 51744, 10, -4 },
              { -10687, 10, -4 },
              { 888, 10, -3 },
              { -32114, 10, -4 },
              { -55997, 10, -4 },
              { -53147, 10, -4 },
              { -76151, 10, -4 },
              { -75035, 10, -4 },
              { -74847, 10, -4 }
            },
            y {
              { 18762, 10, -4 },
              { -2765, 10, -3 },
              { -14465, 10, -4 },
              { -14914, 10, -4 },
              { 1321, 10, -4 },
              { 10615, 10, -4 },
              { -218, 10, -3 },
              { 8852, 10, -4 },
              { -4875, 10, -4 },
              { 7164, 10, -4 },
              { -16794, 10, -4 },
              { -406, 10, -4 },
              { 21394, 10, -4 },
              { -26353, 10, -4 },
              { -6633, 10, -4 },
              { 12086, 10, -4 },
              { 22993, 10, -4 },
              { 2204, 10, -4 },
              { -5688, 10, -4 },
              { 3642, 10, -4 },
              { -4897, 10, -4 },
              { 11116, 10, -4 },
              { 4708, 10, -4 },
              { -8636, 10, -4 },
              { 30219, 10, -4 },
              { -28172, 10, -4 },
              { -24354, 10, -4 },
              { -35451, 10, -4 },
              { 13258, 10, -4 },
              { 32732, 10, -4 },
              { 7286, 10, -4 },
              { 2582, 10, -3 },
              { -12508, 10, -4 },
              { -10956, 10, -4 },
              { 1797, 10, -3 },
              { -4869, 10, -4 },
              { 751, 10, -3 },
              { 12257, 10, -4 }
            },
            z {
              { 839, 10, -3 },
              { -2277, 10, -4 },
              { 14734, 10, -4 },
              { -3593, 10, -4 },
              { -2206, 10, -4 },
              { -1115, 10, -3 },
              { -2128, 10, -4 },
              { 1914, 10, -4 },
              { 3227, 10, -4 },
              { 4576, 10, -4 },
              { -1111, 10, -4 },
              { -464, 10, -3 },
              { 3344, 10, -4 },
              { -7835, 10, -4 },
              { 5996, 10, -4 },
              { -3174, 10, -4 },
              { 817, 10, -4 },
              { -2334, 10, -4 },
              { 6666, 10, -4 },
              { -231, 10, -3 },
              { 6613, 10, -4 },
              { -10907, 10, -4 },
              { -2611, 10, -4 },
              { -7784, 10, -4 },
              { 6611, 10, -4 },
              { -492, 10, -4 },
              { -17716, 10, -4 },
              { -8576, 10, -4 },
              { -5149, 10, -4 },
              { 2012, 10, -4 },
              { -9069, 10, -4 },
              { 2181, 10, -4 },
              { 13846, 10, -4 },
              { 13566, 10, -4 },
              { -18088, 10, -4 },
              { -1, 10, -2 },
              { -12579, 10, -4 },
              { 4557, 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 "034274E700000002"
              },
              {
                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 { 81176, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35547, 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 17980201882000588398",
                  "10498660 4 17531799144170120989",
                  "10595046 47 18273213102064901101",
                  "10693767 8 17774167795348285470",
                  "11471102 20 18413673504631063122",
                  "11595378 159 16009016268421398685",
                  "11796584 16 13470688161144165517",
                  "12236239 1 17060626581237770755",
                  "12403259 415 18187089433812766591",
                  "12730499 353 18408890641513406211",
                  "12788726 201 16916795037482128499",
                  "12838862 33 18270951437049440912",
                  "12916748 109 17531247240576996965",
                  "13402501 40 18260545645175079829",
                  "13533116 47 18130788932153743963",
                  "14528608 73 18342736342821961325",
                  "14681490 219 18343580725008960697",
                  "15081414 286 18409455781858398669",
                  "15183329 4 18343305851122196737",
                  "15475509 35 13182466491618721756",
                  "15961568 22 17531250586298967076",
                  "17844677 252 18341055099607520749",
                  "18335252 98 18338519742333207035",
                  "200 152 17917712375195117249",
                  "20157964 124 18412827984036027167",
                  "20612939 158 18343024363038862483",
                  "20645477 56 18187364354875066395",
                  "20645477 70 18271527502888641230",
                  "21033648 29 18265889345032824920",
                  "21285901 2 18261392204872529540",
                  "221357 26 18341047433012016389",
                  "22289505 5 18411979135579919132",
                  "23402655 69 18343300366453896453",
                  "23424782 7 18335706087693090187",
                  "23557571 272 17530964653193201165",
                  "23559900 14 18337673019052389338",
                  "2916195 48 18113896078686563309",
                  "29717793 49 17274831228879517556",
                  "335352 9 18412830188398709782",
                  "34797466 226 18343868797202423247",
                  "3545911 37 18408323302504165965",
                  "4072396 5 18411407415914826178",
                  "4073 2 18187370964909265931",
                  "42630746 31 18343019982647000262",
                  "4340502 62 17385438830448501458",
                  "495365 180 18201711908097402144",
                  "5104073 3 17749952142657279113",
                  "5281201 14 18338518538745014045",
                  "59755656 215 18410015425197997060",
                  "59755656 520 17530958120305578091",
                  "6025842 7 18343584019069236550",
                  "70251023 43 17914907426538800462",
                  "8272917 22 18271811207232732574"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44078, 10, -2 },
                  { 1451, 10, -2 },
                  { 233, 10, -2 },
                  { 93, 10, -2 },
                  { 1666, 10, -2 },
                  { 77, 10, -2 },
                  { 3, 10, -2 },
                  { -52, 10, -1 },
                  { -274, 10, -2 },
                  { -348, 10, -2 },
                  { -14, 10, -2 },
                  { 51, 10, -2 },
                  { 4, 10, -2 },
                  { 131, 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 { 965769, 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 { 237, 10, 0 }
              }
            }
          }
        },
        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 {
              2,
              6,
              1,
              4,
              3,
              5
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.53",
          "10 0.05",
          "11 0.62",
          "12 -0.15",
          "13 -0.15",
          "14 0.3",
          "15 0.62",
          "16 -0.15",
          "17 -0.15",
          "18 0.43",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 0.16",
          "23 0.14",
          "24 0.15",
          "25 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.37",
          "32 0.45",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.48",
          "5 -0.55",
          "6 -0.62",
          "7 0.12",
          "8 0.03",
          "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 { 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 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "6 4 7 8 9 10 11 rings",
          "6 6 18 19 20 21 22 rings",
          "6 7 8 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 11
    }
  }
}