PC-Compounds ::= {
  {
    id {
      id cid 5286562
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        18,
        22,
        9,
        10,
        13,
        7,
        9,
        10,
        10,
        13,
        25,
        11,
        12,
        9,
        13,
        15,
        16,
        23,
        17,
        24,
        16,
        17,
        19,
        18,
        26,
        27,
        28,
        20,
        29,
        30,
        31,
        21,
        32,
        22,
        33,
        34
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 13,
        right 15,
        rtop 26,
        rbottom 18,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 43587, 10, -4 },
              { -3509, 10, -4 },
              { -15335, 10, -4 },
              { 2884, 10, -3 },
              { -10411, 10, -4 },
              { 6359, 10, -4 },
              { -24422, 10, -4 },
              { 13266, 10, -4 },
              { -911, 10, -4 },
              { -7222, 10, -4 },
              { -28136, 10, -4 },
              { -3393, 10, -3 },
              { 17179, 10, -4 },
              { -51257, 10, -4 },
              { 22987, 10, -4 },
              { -41619, 10, -4 },
              { -47412, 10, -4 },
              { 37426, 10, -4 },
              { -65674, 10, -4 },
              { 45417, 10, -4 },
              { 58209, 10, -4 },
              { 56567, 10, -4 },
              { -21217, 10, -4 },
              { -31506, 10, -4 },
              { 862, 10, -3 },
              { 20542, 10, -4 },
              { -44513, 10, -4 },
              { -54816, 10, -4 },
              { -72076, 10, -4 },
              { -68359, 10, -4 },
              { -67863, 10, -4 },
              { 42798, 10, -4 },
              { 67467, 10, -4 },
              { 63279, 10, -4 }
            },
            y {
              { 7384, 10, -4 },
              { 18043, 10, -4 },
              { -26834, 10, -4 },
              { -1622, 10, -3 },
              { -4071, 10, -4 },
              { -20969, 10, -4 },
              { -36, 10, -3 },
              { 1812, 10, -4 },
              { 6277, 10, -4 },
              { -17842, 10, -4 },
              { 12146, 10, -4 },
              { -936, 10, -3 },
              { -12404, 10, -4 },
              { 6755, 10, -4 },
              { 11054, 10, -4 },
              { 15721, 10, -4 },
              { -5786, 10, -4 },
              { 8317, 10, -4 },
              { 10574, 10, -4 },
              { 6601, 10, -4 },
              { 4293, 10, -4 },
              { 4871, 10, -4 },
              { 19183, 10, -4 },
              { -18861, 10, -4 },
              { -30853, 10, -4 },
              { 21634, 10, -4 },
              { 25454, 10, -4 },
              { -1277, 10, -3 },
              { 1791, 10, -4 },
              { 15453, 10, -4 },
              { 17432, 10, -4 },
              { 689, 10, -3 },
              { 2438, 10, -4 },
              { 3765, 10, -4 }
            },
            z {
              { -11213, 10, -4 },
              { 4302, 10, -4 },
              { -3676, 10, -4 },
              { 72, 10, -4 },
              { 148, 10, -4 },
              { -469, 10, -4 },
              { 9, 10, -4 },
              { 974, 10, -4 },
              { 1783, 10, -4 },
              { -1269, 10, -4 },
              { -4737, 10, -4 },
              { 4623, 10, -4 },
              { 205, 10, -4 },
              { -259, 10, -4 },
              { 1083, 10, -4 },
              { -4871, 10, -4 },
              { 4488, 10, -4 },
              { 53, 10, -3 },
              { -401, 10, -4 },
              { 11173, 10, -4 },
              { 5574, 10, -4 },
              { -8069, 10, -4 },
              { -9229, 10, -4 },
              { 9249, 10, -4 },
              { -1203, 10, -4 },
              { 1632, 10, -4 },
              { -8748, 10, -4 },
              { 8302, 10, -4 },
              { -1754, 10, -4 },
              { 9021, 10, -4 },
              { -8656, 10, -4 },
              { 21654, 10, -4 },
              { 10825, 10, -4 },
              { -16461, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0050AAA200000001"
              },
              {
                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 { 826289, 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 { 40599, 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 {
                  "10 15 17894356583652947081",
                  "10411042 1 17547291103559697919",
                  "11578080 2 16155373275234244463",
                  "11646440 116 18131359630423684481",
                  "12011746 2 18344148089676519992",
                  "12107183 9 16955885827897300144",
                  "12236239 1 17822009839568517680",
                  "12390115 104 18200887158207172897",
                  "12403259 415 18272088365408692728",
                  "12403814 3 17676198087375184567",
                  "12592029 89 18261111863819770066",
                  "12596602 18 16008754627714651449",
                  "12788726 201 17917714535057713712",
                  "12838862 33 18339905074310525513",
                  "12969540 114 17774993587870892973",
                  "13140716 1 18196085771148178208",
                  "13533116 47 17917713440516259806",
                  "13685833 64 9727628423767523685",
                  "14790565 3 18340773645689136065",
                  "15099037 51 18341333370090248556",
                  "15196674 1 18410573955440400291",
                  "1601671 61 18407759231290246644",
                  "19784866 170 18261112963283801139",
                  "19784866 9 18260825990738441450",
                  "200 152 11097851900107609693",
                  "20602899 9 15769779078015280479",
                  "20645477 56 18411135857078637181",
                  "21033648 29 18271796956146434824",
                  "21150785 3 16773789308347435533",
                  "21236236 1 18270397317042410471",
                  "21267235 1 18337962280218835771",
                  "21279426 13 18198627631593919148",
                  "21421861 104 17822839885001235290",
                  "2215653 11 17775014483598892700",
                  "22182313 1 18127998423172214855",
                  "23198884 109 16200434663412352217",
                  "23402539 116 18272645779122804597",
                  "23559900 14 18130508626331524688",
                  "23569914 152 16477691646851918237",
                  "23569943 247 16986615069323374742",
                  "25147074 1 18338496600068604567",
                  "293599 30 18412263938839415663",
                  "3004659 81 18334579015280897926",
                  "335352 9 18412262848593001532",
                  "34934 24 18412821404388969666",
                  "3545911 37 18410012126425892489",
                  "3759504 43 18040719202996492659",
                  "4072396 5 18410564072978894522",
                  "495365 180 17274812580833118810",
                  "5104073 3 18189622644700795881",
                  "5385378 56 18340211778241468907",
                  "542803 24 17603303769309989628",
                  "5486654 2 18412829088006237021",
                  "59755656 215 18342182125017308838",
                  "59755656 520 17313101973231659786"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 41931, 10, -2 },
                  { 1374, 10, -2 },
                  { 196, 10, -2 },
                  { 8, 10, -1 },
                  { 7, 10, -2 },
                  { 106, 10, -2 },
                  { 0, 10, 0 },
                  { -56, 10, -1 },
                  { 2, 10, -2 },
                  { 81, 10, -2 },
                  { -15, 10, -2 },
                  { -57, 10, -2 },
                  { -11, 10, -2 },
                  { 29, 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 { 928463, 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 { 2237, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              3,
              4,
              2
            }
          }
        }
      }
    },
    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 -0.28",
          "10 0.69",
          "11 -0.15",
          "12 -0.15",
          "13 0.62",
          "14 -0.14",
          "15 -0.11",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "19 0.14",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.01",
          "23 0.15",
          "24 0.15",
          "25 0.37",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.57",
          "5 -0.24",
          "6 -0.49",
          "7 0.12",
          "8 0.03",
          "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 { 24, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 1 18 20 21 22 rings",
          "6 5 6 8 9 10 13 rings",
          "6 7 11 12 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}