PC-Compounds ::= {
  {
    id {
      id cid 60189409
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        15,
        17,
        47,
        25,
        28,
        7,
        11,
        15,
        9,
        16,
        41,
        7,
        8,
        9,
        29,
        14,
        30,
        11,
        31,
        32,
        17,
        33,
        12,
        13,
        15,
        34,
        35,
        36,
        13,
        37,
        38,
        39,
        40,
        16,
        18,
        19,
        42,
        43,
        20,
        44,
        21,
        45,
        21,
        22,
        46,
        23,
        24,
        25,
        48,
        26,
        49,
        27,
        27,
        50,
        51,
        52,
        53,
        54
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 9,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 6,
        bottom 14,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 6,
        bottom 17,
        below 33,
        parity clockwise,
        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,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 838, 10, -4 },
              { -5957, 10, -3 },
              { 51641, 10, -4 },
              { -15572, 10, -4 },
              { -30868, 10, -4 },
              { -342, 10, -2 },
              { -19518, 10, -4 },
              { -33971, 10, -4 },
              { -39565, 10, -4 },
              { -5762, 10, -4 },
              { -24183, 10, -4 },
              { 6805, 10, -4 },
              { 3136, 10, -4 },
              { -1097, 10, -3 },
              { -6418, 10, -4 },
              { -17053, 10, -4 },
              { -53741, 10, -4 },
              { 3056, 10, -4 },
              { -8923, 10, -4 },
              { 10957, 10, -4 },
              { 4972, 10, -4 },
              { 25379, 10, -4 },
              { 31634, 10, -4 },
              { 33027, 10, -4 },
              { 45538, 10, -4 },
              { 4693, 10, -3 },
              { 53187, 10, -4 },
              { 43214, 10, -4 },
              { -40338, 10, -4 },
              { -18807, 10, -4 },
              { -43837, 10, -4 },
              { -3024, 10, -3 },
              { -39644, 10, -4 },
              { -15006, 10, -4 },
              { -29466, 10, -4 },
              { -1814, 10, -3 },
              { 15351, 10, -4 },
              { 5799, 10, -4 },
              { -35, 10, -3 },
              { 9073, 10, -4 },
              { -34626, 10, -4 },
              { -53872, 10, -4 },
              { -59927, 10, -4 },
              { 7633, 10, -4 },
              { -13449, 10, -4 },
              { 10675, 10, -4 },
              { -68595, 10, -4 },
              { 25536, 10, -4 },
              { 28587, 10, -4 },
              { 52888, 10, -4 },
              { 6402, 10, -3 },
              { 49732, 10, -4 },
              { 36554, 10, -4 },
              { 37765, 10, -4 }
            },
            y {
              { -23592, 10, -4 },
              { 2383, 10, -3 },
              { -9236, 10, -4 },
              { -17528, 10, -4 },
              { 20307, 10, -4 },
              { -3463, 10, -4 },
              { -4816, 10, -4 },
              { -9187, 10, -4 },
              { 10773, 10, -4 },
              { -40045, 10, -4 },
              { -20791, 10, -4 },
              { -48076, 10, -4 },
              { -4259, 10, -3 },
              { 6997, 10, -4 },
              { -26275, 10, -4 },
              { 1892, 10, -3 },
              { 12204, 10, -4 },
              { 6361, 10, -4 },
              { 29548, 10, -4 },
              { 1709, 10, -3 },
              { 28661, 10, -4 },
              { 16152, 10, -4 },
              { 3761, 10, -4 },
              { 27637, 10, -4 },
              { 2854, 10, -4 },
              { 26731, 10, -4 },
              { 14339, 10, -4 },
              { -20564, 10, -4 },
              { -10217, 10, -4 },
              { -5665, 10, -4 },
              { -12481, 10, -4 },
              { -1862, 10, -4 },
              { 13324, 10, -4 },
              { -4571, 10, -3 },
              { -30137, 10, -4 },
              { -22104, 10, -4 },
              { -43679, 10, -4 },
              { -58756, 10, -4 },
              { -49559, 10, -4 },
              { -34402, 10, -4 },
              { 29378, 10, -4 },
              { 13075, 10, -4 },
              { 3665, 10, -4 },
              { -2502, 10, -4 },
              { 3869, 10, -3 },
              { 37144, 10, -4 },
              { 24512, 10, -4 },
              { -496, 10, -3 },
              { 3745, 10, -3 },
              { 3566, 10, -3 },
              { 13694, 10, -4 },
              { -29333, 10, -4 },
              { -22271, 10, -4 },
              { -19862, 10, -4 }
            },
            z {
              { -16246, 10, -4 },
              { -4341, 10, -4 },
              { 204, 10, -3 },
              { -956, 10, -4 },
              { 2428, 10, -4 },
              { -2756, 10, -4 },
              { -7222, 10, -4 },
              { 11507, 10, -4 },
              { -4223, 10, -4 },
              { -921, 10, -4 },
              { 10398, 10, -4 },
              { -2586, 10, -4 },
              { 1089, 10, -3 },
              { -2794, 10, -4 },
              { -6715, 10, -4 },
              { 169, 10, -3 },
              { 1249, 10, -4 },
              { -3465, 10, -4 },
              { 5993, 10, -4 },
              { 662, 10, -4 },
              { 5467, 10, -4 },
              { -36, 10, -4 },
              { 1345, 10, -4 },
              { -2082, 10, -4 },
              { 679, 10, -4 },
              { -2745, 10, -4 },
              { -1367, 10, -4 },
              { 4107, 10, -4 },
              { -8901, 10, -4 },
              { -18135, 10, -4 },
              { 14904, 10, -4 },
              { 18756, 10, -4 },
              { -14909, 10, -4 },
              { -1532, 10, -4 },
              { 8254, 10, -4 },
              { 1942, 10, -3 },
              { -7577, 10, -4 },
              { -4111, 10, -4 },
              { 18412, 10, -4 },
              { 14772, 10, -4 },
              { 4963, 10, -4 },
              { 12167, 10, -4 },
              { -1704, 10, -4 },
              { -7666, 10, -4 },
              { 9782, 10, -4 },
              { 9146, 10, -4 },
              { -786, 10, -4 },
              { 3376, 10, -4 },
              { -3515, 10, -4 },
              { -4405, 10, -4 },
              { -1908, 10, -4 },
              { 4841, 10, -4 },
              { -4423, 10, -4 },
              { 13583, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03966AE100000001"
              },
              {
                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 { 1024387, 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 { 50975, 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 {
                  "10616163 171 18195810906505677750",
                  "107951 10 17749106703776943291",
                  "10906281 52 18200330861116070165",
                  "1100329 8 18410851040971291790",
                  "11014199 57 17329432160556151258",
                  "11578080 2 16954780819058967055",
                  "12156800 1 15939268757061658043",
                  "12553582 1 18051688038827862402",
                  "12788726 201 17905029697078615187",
                  "13140716 1 18340216206194352409",
                  "138480 1 17762336912082090286",
                  "14028597 1 17774736255765398297",
                  "14117953 113 18267299842663362454",
                  "14251757 5 18193855944740392838",
                  "14784336 7 18059841875457741929",
                  "14790565 3 18411421704554289889",
                  "14866123 147 18267866275424128699",
                  "15400415 2 18337953497470274956",
                  "15403338 16 17170662277409405666",
                  "15420108 30 17916883330944305611",
                  "15664445 248 17480588140476815919",
                  "15927050 60 18412544302295829383",
                  "16719943 64 18410854382571691354",
                  "16728300 4 18041546010155627259",
                  "17859628 97 18410290294050893027",
                  "19591789 44 18410572911510094371",
                  "19930381 70 18050003286145216554",
                  "20028762 73 18200025132453400798",
                  "20642791 35 18055081952065906719",
                  "20775438 99 16545760741380624663",
                  "21033648 29 18270673294244990681",
                  "21133410 171 16973585028291725366",
                  "21703447 108 17194586924679888841",
                  "23419403 2 17610046877008338815",
                  "23559900 14 18339639040432600424",
                  "3004659 81 18334012770771432688",
                  "3298306 158 18338515240289232543",
                  "335352 9 18411135814235011860",
                  "3383291 50 18339353196872678779",
                  "338550 245 18334017233300092468",
                  "3411729 13 18269278950835129049",
                  "3882209 13 16975011159107289834",
                  "5265222 85 18336275625361602396",
                  "532947 4 18340492149416969575",
                  "5385378 56 18340213969212937961",
                  "59755656 215 18265614269546764245",
                  "6138700 20 18340767027028079151",
                  "9981440 41 18408889542602853611"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54866, 10, -2 },
                  { 102, 10, -1 },
                  { 564, 10, -2 },
                  { 91, 10, -2 },
                  { 393, 10, -2 },
                  { 676, 10, -2 },
                  { 0, 10, 0 },
                  { -712, 10, -2 },
                  { -3, 10, -2 },
                  { -1, 10, -2 },
                  { -37, 10, -2 },
                  { -34, 10, -2 },
                  { 43, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1200172, 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 { 2985, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              13,
              6,
              9,
              5,
              3,
              14,
              8,
              12,
              2,
              10,
              11,
              7,
              4
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.57",
          "10 -0.1",
          "11 0.3",
          "12 -0.2",
          "13 -0.2",
          "14 -0.14",
          "15 0.63",
          "16 0.1",
          "17 0.28",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "21 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "3 -0.36",
          "34 0.1",
          "37 0.1",
          "38 0.1",
          "39 0.1",
          "4 -0.66",
          "40 0.1",
          "41 0.4",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.87",
          "50 0.15",
          "51 0.15",
          "7 0.44",
          "9 0.37"
        }
      },
      {
        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 { 66, 10, -1 }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "5 4 6 7 8 11 rings",
          "6 14 16 18 19 20 21 rings",
          "6 22 23 24 25 26 27 rings",
          "6 5 6 7 9 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}