PC-Compounds ::= {
  {
    id {
      id cid 67922649
    },
    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 {
        s,
        o,
        n,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        17,
        19,
        11,
        9,
        11,
        35,
        10,
        12,
        15,
        13,
        24,
        25,
        7,
        8,
        9,
        28,
        8,
        29,
        30,
        31,
        32,
        33,
        34,
        13,
        18,
        36,
        14,
        16,
        17,
        37,
        38,
        16,
        20,
        19,
        22,
        39,
        21,
        40,
        41,
        42,
        23,
        21,
        43,
        44,
        26,
        45,
        27,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        27,
        53,
        54
      },
      order {
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 4,
        top 13,
        bottom 18,
        below 36,
        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 {
              { -317, 10, -2 },
              { 35456, 10, -4 },
              { 32303, 10, -4 },
              { -16704, 10, -4 },
              { 5447, 10, -4 },
              { 5271, 10, -3 },
              { 52718, 10, -4 },
              { 65472, 10, -4 },
              { 46234, 10, -4 },
              { -10066, 10, -4 },
              { 27757, 10, -4 },
              { -8582, 10, -4 },
              { 1463, 10, -4 },
              { 13393, 10, -4 },
              { -30609, 10, -4 },
              { 5401, 10, -4 },
              { -14241, 10, -4 },
              { -5521, 10, -4 },
              { -38451, 10, -4 },
              { 7616, 10, -4 },
              { -6148, 10, -4 },
              { -37162, 10, -4 },
              { -52227, 10, -4 },
              { -4184, 10, -4 },
              { 1886, 10, -3 },
              { -50846, 10, -4 },
              { -58392, 10, -4 },
              { 51783, 10, -4 },
              { 51587, 10, -4 },
              { 48241, 10, -4 },
              { 69552, 10, -4 },
              { 72923, 10, -4 },
              { 51398, 10, -4 },
              { 4664, 10, -3 },
              { 25799, 10, -4 },
              { -17177, 10, -4 },
              { 10843, 10, -4 },
              { -689, 10, -4 },
              { 989, 10, -3 },
              { -1489, 10, -4 },
              { -13597, 10, -4 },
              { 2285, 10, -4 },
              { 13596, 10, -4 },
              { -10502, 10, -4 },
              { -32033, 10, -4 },
              { -58313, 10, -4 },
              { -14131, 10, -4 },
              { -1046, 10, -4 },
              { -5124, 10, -4 },
              { 26352, 10, -4 },
              { 19483, 10, -4 },
              { 21805, 10, -4 },
              { -55565, 10, -4 },
              { -69032, 10, -4 }
            },
            y {
              { -21659, 10, -4 },
              { -25487, 10, -4 },
              { -908, 10, -3 },
              { 3498, 10, -4 },
              { 30353, 10, -4 },
              { 2978, 10, -4 },
              { 17242, 10, -4 },
              { 9335, 10, -4 },
              { -7446, 10, -4 },
              { 16575, 10, -4 },
              { -18109, 10, -4 },
              { -7781, 10, -4 },
              { 16783, 10, -4 },
              { -18757, 10, -4 },
              { 3057, 10, -4 },
              { -7601, 10, -4 },
              { -19851, 10, -4 },
              { 18893, 10, -4 },
              { -794, 10, -3 },
              { -30474, 10, -4 },
              { -31031, 10, -4 },
              { 1334, 10, -3 },
              { -836, 10, -3 },
              { 36265, 10, -4 },
              { 30405, 10, -4 },
              { 1285, 10, -3 },
              { 2003, 10, -4 },
              { 103, 10, -3 },
              { 24982, 10, -4 },
              { 19611, 10, -4 },
              { 637, 10, -3 },
              { 1178, 10, -3 },
              { -17008, 10, -4 },
              { -4917, 10, -4 },
              { -3796, 10, -4 },
              { 24424, 10, -4 },
              { 135, 10, -2 },
              { 11185, 10, -4 },
              { -7, 10, -3 },
              { 29039, 10, -4 },
              { 17971, 10, -4 },
              { 12116, 10, -4 },
              { -39298, 10, -4 },
              { -40322, 10, -4 },
              { 22231, 10, -4 },
              { -16793, 10, -4 },
              { 37358, 10, -4 },
              { 46409, 10, -4 },
              { 3045, 10, -3 },
              { 26934, 10, -4 },
              { 24129, 10, -4 },
              { 40598, 10, -4 },
              { 20987, 10, -4 },
              { 1586, 10, -4 }
            },
            z {
              { 9483, 10, -4 },
              { 6748, 10, -4 },
              { -9331, 10, -4 },
              { -944, 10, -4 },
              { 11942, 10, -4 },
              { -4348, 10, -4 },
              { -9009, 10, -4 },
              { -9024, 10, -4 },
              { -12815, 10, -4 },
              { -1747, 10, -4 },
              { 348, 10, -4 },
              { 1857, 10, -4 },
              { 8366, 10, -4 },
              { 254, 10, -3 },
              { -3676, 10, -4 },
              { -106, 10, -4 },
              { 6419, 10, -4 },
              { -16139, 10, -4 },
              { 336, 10, -4 },
              { 7187, 10, -4 },
              { 9113, 10, -4 },
              { -10797, 10, -4 },
              { -2462, 10, -4 },
              { 21244, 10, -4 },
              { 17803, 10, -4 },
              { -13595, 10, -4 },
              { -9393, 10, -4 },
              { 6269, 10, -4 },
              { -1516, 10, -4 },
              { -18582, 10, -4 },
              { -18609, 10, -4 },
              { -1552, 10, -4 },
              { -11444, 10, -4 },
              { -23468, 10, -4 },
              { -15013, 10, -4 },
              { 974, 10, -4 },
              { 4116, 10, -4 },
              { 1757, 10, -3 },
              { -6293, 10, -4 },
              { -17122, 10, -4 },
              { -23444, 10, -4 },
              { -19627, 10, -4 },
              { 9288, 10, -4 },
              { 12738, 10, -4 },
              { -14304, 10, -4 },
              { 74, 10, -3 },
              { 16837, 10, -4 },
              { 23979, 10, -4 },
              { 30491, 10, -4 },
              { 10593, 10, -4 },
              { 26769, 10, -4 },
              { 20554, 10, -4 },
              { -19025, 10, -4 },
              { -11513, 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 "040C6AD900000001"
              },
              {
                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 { 1194771, 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 { 35552, 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 {
                  "10290309 65 18261127269857911666",
                  "10498660 4 18335430053965066486",
                  "10906281 52 18199478679732697935",
                  "11112241 14 16913959598895084704",
                  "12293681 160 18411140212260138194",
                  "12403260 363 18122059806789668666",
                  "12788726 201 18272653390184739304",
                  "13402501 40 18340487884867625480",
                  "13617811 41 18113611314029188101",
                  "13911987 19 18413394232529873182",
                  "14787075 74 18411417284868808063",
                  "14790565 3 17759805841174627693",
                  "14849402 71 18411989044840020385",
                  "14931854 50 18340779178382408860",
                  "14932702 115 18047777050277746356",
                  "15230672 131 17905877434494675896",
                  "18608769 82 18114751542389794403",
                  "19319366 153 18261665983215714791",
                  "20642791 178 17822871882243391517",
                  "20642791 35 18201150031226493209",
                  "20715895 44 18040712515800491158",
                  "21049683 271 18409168848758755837",
                  "21521721 280 18334582313383082835",
                  "22182313 1 18116702114550666795",
                  "23352939 185 18060424607439399256",
                  "23558518 356 17621043062205732907",
                  "23559900 14 18336261361769924317",
                  "3298306 158 18196929087871362912",
                  "350125 39 18334582382382498195",
                  "3729539 64 18412545414016826824",
                  "508706 21 18119521287247877939",
                  "5104073 3 17749395810583848603",
                  "5171179 24 17839740705274163554",
                  "5265222 85 16897652883820727944",
                  "532947 4 18057032725879648456",
                  "67856867 119 17896029941181520226",
                  "9981440 41 17748835115393715067"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53868, 10, -2 },
                  { 1186, 10, -2 },
                  { 403, 10, -2 },
                  { 151, 10, -2 },
                  { 68, 10, -1 },
                  { 6, 10, -1 },
                  { 31, 10, -2 },
                  { 171, 10, -2 },
                  { -662, 10, -2 },
                  { 108, 10, -2 },
                  { 251, 10, -2 },
                  { 11, 10, -2 },
                  { 129, 10, -2 },
                  { 105, 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 { 1135843, 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 { 3048, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              11,
              4,
              8,
              3,
              10,
              5,
              2,
              9,
              6,
              7
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.2",
          "10 0.37",
          "11 0.54",
          "12 0.1",
          "13 0.27",
          "14 0.09",
          "15 0.1",
          "16 -0.15",
          "17 0.1",
          "19 0.1",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.27",
          "25 0.27",
          "26 -0.15",
          "27 -0.15",
          "28 0.1",
          "29 0.1",
          "3 -0.73",
          "30 0.1",
          "31 0.1",
          "32 0.1",
          "35 0.37",
          "39 0.15",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.81",
          "53 0.15",
          "54 0.15",
          "6 -0.19",
          "7 -0.2",
          "8 -0.2",
          "9 0.4"
        }
      },
      {
        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 { 8, 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 2 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 5 cation",
          "6 1 4 12 15 17 19 rings",
          "6 12 14 16 17 20 21 rings",
          "6 15 19 22 23 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}