PC-Compounds ::= {
  {
    id {
      id cid 71103226
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        30,
        30,
        31
      },
      aid2 {
        13,
        41,
        14,
        42,
        18,
        19,
        44,
        22,
        48,
        21,
        27,
        53,
        29,
        15,
        28,
        40,
        29,
        51,
        52,
        13,
        14,
        15,
        32,
        13,
        16,
        17,
        33,
        34,
        18,
        19,
        21,
        35,
        20,
        25,
        36,
        18,
        22,
        23,
        24,
        26,
        23,
        24,
        29,
        27,
        37,
        38,
        39,
        30,
        43,
        31,
        45,
        46,
        47,
        31,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 13,
        top 15,
        bottom 14,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 13,
        top 17,
        bottom 16,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 12,
        bottom 11,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 11,
        bottom 18,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 9,
        top 11,
        bottom 21,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 12,
        top 20,
        bottom 25,
        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
        },
        conformers {
          {
            x {
              { -596, 10, -3 },
              { -22086, 10, -4 },
              { 1894, 10, -4 },
              { -15938, 10, -4 },
              { 23489, 10, -4 },
              { -4359, 10, -3 },
              { 49621, 10, -4 },
              { -46675, 10, -4 },
              { -39995, 10, -4 },
              { -24857, 10, -4 },
              { -15688, 10, -4 },
              { 9117, 10, -4 },
              { -5425, 10, -4 },
              { -14803, 10, -4 },
              { -30055, 10, -4 },
              { 19011, 10, -4 },
              { 10741, 10, -4 },
              { -444, 10, -4 },
              { -20673, 10, -4 },
              { 32848, 10, -4 },
              { -34991, 10, -4 },
              { 22245, 10, -4 },
              { -29734, 10, -4 },
              { 34289, 10, -4 },
              { 14599, 10, -4 },
              { 44186, 10, -4 },
              { 47251, 10, -4 },
              { -39019, 10, -4 },
              { -34758, 10, -4 },
              { 56936, 10, -4 },
              { 58464, 10, -4 },
              { -1322, 10, -3 },
              { 12045, 10, -4 },
              { -8174, 10, -4 },
              { -30093, 10, -4 },
              { 19776, 10, -4 },
              { 12321, 10, -4 },
              { 22416, 10, -4 },
              { 5745, 10, -4 },
              { -38791, 10, -4 },
              { -4134, 10, -4 },
              { -22517, 10, -4 },
              { 43095, 10, -4 },
              { -12346, 10, -4 },
              { -47041, 10, -4 },
              { -29556, 10, -4 },
              { -40329, 10, -4 },
              { 14793, 10, -4 },
              { 65652, 10, -4 },
              { 68488, 10, -4 },
              { -15091, 10, -4 },
              { -27042, 10, -4 },
              { 59191, 10, -4 }
            },
            y {
              { -2942, 10, -3 },
              { 6106, 10, -4 },
              { 1563, 10, -3 },
              { 25474, 10, -4 },
              { 21974, 10, -4 },
              { -9935, 10, -4 },
              { 1851, 10, -3 },
              { 19501, 10, -4 },
              { -14231, 10, -4 },
              { 21359, 10, -4 },
              { -11379, 10, -4 },
              { -11902, 10, -4 },
              { -15314, 10, -4 },
              { 3635, 10, -4 },
              { -15069, 10, -4 },
              { -14775, 10, -4 },
              { 205, 10, -3 },
              { 7745, 10, -4 },
              { 12474, 10, -4 },
              { -934, 10, -3 },
              { -5987, 10, -4 },
              { 8995, 10, -4 },
              { 8053, 10, -4 },
              { 2494, 10, -4 },
              { -9106, 10, -4 },
              { -15893, 10, -4 },
              { 7359, 10, -4 },
              { -25729, 10, -4 },
              { 16806, 10, -4 },
              { -10847, 10, -4 },
              { 763, 10, -4 },
              { -17189, 10, -4 },
              { -18688, 10, -4 },
              { -10448, 10, -4 },
              { -252, 10, -2 },
              { -25689, 10, -4 },
              { 1593, 10, -4 },
              { -10377, 10, -4 },
              { -14296, 10, -4 },
              { -5642, 10, -4 },
              { -33893, 10, -4 },
              { 15711, 10, -4 },
              { -24952, 10, -4 },
              { 27275, 10, -4 },
              { -25187, 10, -4 },
              { -26027, 10, -4 },
              { -35138, 10, -4 },
              { 25381, 10, -4 },
              { -1597, 10, -3 },
              { 4541, 10, -4 },
              { 18818, 10, -4 },
              { 27483, 10, -4 },
              { 20162, 10, -4 }
            },
            z {
              { 4589, 10, -4 },
              { -23971, 10, -4 },
              { -24426, 10, -4 },
              { -1488, 10, -4 },
              { -10514, 10, -4 },
              { 14813, 10, -4 },
              { -10227, 10, -4 },
              { 19719, 10, -4 },
              { -14922, 10, -4 },
              { 27047, 10, -4 },
              { -861, 10, -3 },
              { -1543, 10, -4 },
              { 2305, 10, -4 },
              { -11868, 10, -4 },
              { -4225, 10, -4 },
              { 10264, 10, -4 },
              { -7084, 10, -4 },
              { -15242, 10, -4 },
              { -1031, 10, -4 },
              { 7186, 10, -4 },
              { 6914, 10, -4 },
              { -5958, 10, -4 },
              { 7952, 10, -4 },
              { -309, 10, -4 },
              { 23861, 10, -4 },
              { 12277, 10, -4 },
              { -2701, 10, -4 },
              { -23778, 10, -4 },
              { 18697, 10, -4 },
              { 9884, 10, -4 },
              { 2391, 10, -4 },
              { -17598, 10, -4 },
              { -9716, 10, -4 },
              { 11696, 10, -4 },
              { 8, 10, -4 },
              { 11287, 10, -4 },
              { 23261, 10, -4 },
              { 31442, 10, -4 },
              { 27658, 10, -4 },
              { -20265, 10, -4 },
              { -385, 10, -3 },
              { -25438, 10, -4 },
              { 18187, 10, -4 },
              { -10329, 10, -4 },
              { -31209, 10, -4 },
              { -29251, 10, -4 },
              { -18332, 10, -4 },
              { -13155, 10, -4 },
              { 13846, 10, -4 },
              { 537, 10, -4 },
              { 25908, 10, -4 },
              { 34836, 10, -4 },
              { -10715, 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 "043CF2FA00000001"
              },
              {
                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 { 954743, 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 { 86413, 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 {
                  "10165383 225 15338849655200247705",
                  "11007060 377 17895473735027886188",
                  "12107698 1 17489295438574597200",
                  "12166972 35 18190170386038222471",
                  "12236239 1 18409448111383885383",
                  "12422481 6 18115878403519472040",
                  "12633257 1 18341054034213168072",
                  "12714826 92 14345804842011262377",
                  "12788726 201 18058729251004862223",
                  "13140716 1 17608383659085427302",
                  "13224815 77 17240476988470413942",
                  "13544653 18 16950287290955877036",
                  "13583140 156 16415187971192663790",
                  "13965767 371 17976847301566535217",
                  "14068700 675 18128800019120565679",
                  "14294032 229 17775013345754468745",
                  "14341114 328 18340498793710277536",
                  "14840074 17 17822023024653743660",
                  "14955137 171 18116449050497399234",
                  "15163728 17 16484741857511779785",
                  "15209289 33 18186804690534677466",
                  "15209294 21 18342462512591651440",
                  "15219462 58 17201610338733920951",
                  "15238133 3 17989211400341808704",
                  "17349148 13 18338791316481782030",
                  "200 152 18261660558687195031",
                  "20739085 24 17968394363608912636",
                  "20775438 99 16111726378522054415",
                  "21033648 29 16226037933714954198",
                  "21033650 10 17702409349813109506",
                  "21623110 236 18187086199686711436",
                  "21756936 100 17846494786312870136",
                  "23557571 272 16988572315999944245",
                  "23559900 14 17897998273722972620",
                  "3633792 109 18263343919763624367",
                  "392239 28 17313106367214701586",
                  "460360 51 17896600583732156942",
                  "469060 322 16733551657419822835",
                  "5081480 168 17697609792590278702",
                  "5104073 3 17894898600099369720",
                  "57527295 17 16227142913401087407",
                  "7808743 9 17774729658094419945",
                  "9849439 229 17056137116686136201"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58105, 10, -2 },
                  { 1061, 10, -2 },
                  { 257, 10, -2 },
                  { 226, 10, -2 },
                  { 939, 10, -2 },
                  { 3, 10, -2 },
                  { -8, 10, -2 },
                  { 24, 10, -2 },
                  { -227, 10, -2 },
                  { -221, 10, -2 },
                  { -5, 10, -2 },
                  { -182, 10, -2 },
                  { -52, 10, -2 },
                  { -336, 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 { 1285393, 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 { 3043, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              5,
              2,
              3,
              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 {
          "40",
          "1 -0.68",
          "10 -0.8",
          "12 0.14",
          "13 0.28",
          "14 0.48",
          "15 0.33",
          "16 0.14",
          "17 -0.12",
          "18 0.49",
          "19 -0.06",
          "2 -0.68",
          "20 -0.14",
          "21 0.49",
          "22 0.05",
          "23 0.03",
          "24 0.03",
          "26 -0.15",
          "27 0.08",
          "28 0.27",
          "29 0.62",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "4 -0.53",
          "40 0.36",
          "41 0.4",
          "42 0.4",
          "43 0.15",
          "44 0.45",
          "48 0.45",
          "49 0.15",
          "5 -0.53",
          "50 0.15",
          "51 0.37",
          "52 0.37",
          "53 0.45",
          "6 -0.57",
          "7 -0.53",
          "8 -0.57",
          "9 -0.9"
        }
      },
      {
        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 { 26, 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 {
          "17",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 cation",
          "1 9 donor",
          "6 11 12 13 14 17 18 rings",
          "6 11 14 15 19 21 23 rings",
          "6 12 16 17 20 22 24 rings",
          "6 20 24 26 27 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 420
    }
  }
}