PC-Compounds ::= {
  {
    id {
      id cid 71161728
    },
    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,
        55
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        30,
        30,
        31
      },
      aid2 {
        13,
        41,
        17,
        18,
        49,
        21,
        50,
        20,
        28,
        55,
        29,
        14,
        26,
        27,
        29,
        53,
        54,
        12,
        13,
        14,
        32,
        12,
        15,
        16,
        33,
        34,
        35,
        17,
        18,
        20,
        36,
        19,
        24,
        37,
        17,
        21,
        22,
        23,
        25,
        22,
        23,
        29,
        28,
        38,
        39,
        40,
        30,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        31,
        31,
        51,
        52
      },
      order {
        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,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 12,
        top 14,
        bottom 13,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 12,
        top 16,
        bottom 15,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 10,
        bottom 17,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 8,
        top 10,
        bottom 20,
        below 36,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 11,
        top 19,
        bottom 24,
        below 37,
        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,
          55
        },
        conformers {
          {
            x {
              { -20796, 10, -4 },
              { 3275, 10, -4 },
              { -15468, 10, -4 },
              { 26232, 10, -4 },
              { -41543, 10, -4 },
              { 51285, 10, -4 },
              { -25698, 10, -4 },
              { -38563, 10, -4 },
              { -46897, 10, -4 },
              { -1438, 10, -3 },
              { 10422, 10, -4 },
              { -4011, 10, -4 },
              { -13476, 10, -4 },
              { -28464, 10, -4 },
              { 20598, 10, -4 },
              { 12216, 10, -4 },
              { 946, 10, -4 },
              { -19418, 10, -4 },
              { 34449, 10, -4 },
              { -33248, 10, -4 },
              { 23984, 10, -4 },
              { -28252, 10, -4 },
              { 35924, 10, -4 },
              { 16756, 10, -4 },
              { 45799, 10, -4 },
              { -51499, 10, -4 },
              { -34413, 10, -4 },
              { 48868, 10, -4 },
              { -33275, 10, -4 },
              { 58558, 10, -4 },
              { 60088, 10, -4 },
              { -11625, 10, -4 },
              { 12565, 10, -4 },
              { -4946, 10, -4 },
              { -6273, 10, -4 },
              { -27877, 10, -4 },
              { 21087, 10, -4 },
              { 1485, 10, -3 },
              { 24721, 10, -4 },
              { 7824, 10, -4 },
              { -21118, 10, -4 },
              { 44713, 10, -4 },
              { -50843, 10, -4 },
              { -56285, 10, -4 },
              { -58593, 10, -4 },
              { -26369, 10, -4 },
              { -31427, 10, -4 },
              { -42652, 10, -4 },
              { -19935, 10, -4 },
              { 17818, 10, -4 },
              { 67281, 10, -4 },
              { 70116, 10, -4 },
              { -52805, 10, -4 },
              { -51589, 10, -4 },
              { 60858, 10, -4 }
            },
            y {
              { 28, 10, -4 },
              { -9479, 10, -4 },
              { -24921, 10, -4 },
              { -17934, 10, -4 },
              { 5346, 10, -4 },
              { -1495, 10, -3 },
              { -29118, 10, -4 },
              { 17648, 10, -4 },
              { -23211, 10, -4 },
              { 12893, 10, -4 },
              { 12358, 10, -4 },
              { 13987, 10, -4 },
              { -78, 10, -3 },
              { 1538, 10, -3 },
              { 1311, 10, -3 },
              { 31, 10, -4 },
              { -381, 10, -3 },
              { -12075, 10, -4 },
              { 8794, 10, -4 },
              { 3655, 10, -4 },
              { -6565, 10, -4 },
              { -10114, 10, -4 },
              { -1181, 10, -4 },
              { 4754, 10, -4 },
              { 14277, 10, -4 },
              { 20756, 10, -4 },
              { 28453, 10, -4 },
              { -5508, 10, -4 },
              { -21745, 10, -4 },
              { 9913, 10, -4 },
              { 4, 10, -4 },
              { 20785, 10, -4 },
              { 20888, 10, -4 },
              { 23773, 10, -4 },
              { 6467, 10, -4 },
              { 24103, 10, -4 },
              { 23629, 10, -4 },
              { -5711, 10, -4 },
              { 485, 10, -3 },
              { 8763, 10, -4 },
              { -8854, 10, -4 },
              { 2191, 10, -3 },
              { 28643, 10, -4 },
              { 11897, 10, -4 },
              { 24181, 10, -4 },
              { 25484, 10, -4 },
              { 37483, 10, -4 },
              { 3125, 10, -3 },
              { -31488, 10, -4 },
              { -2091, 10, -3 },
              { 14195, 10, -4 },
              { -3286, 10, -4 },
              { -16877, 10, -4 },
              { -30853, 10, -4 },
              { -16456, 10, -4 }
            },
            z {
              { 23909, 10, -4 },
              { 26575, 10, -4 },
              { 6871, 10, -4 },
              { 14946, 10, -4 },
              { -18567, 10, -4 },
              { 13527, 10, -4 },
              { -20237, 10, -4 },
              { 912, 10, -3 },
              { -13246, 10, -4 },
              { 4578, 10, -4 },
              { -181, 10, -3 },
              { -6769, 10, -4 },
              { 11613, 10, -4 },
              { -1192, 10, -4 },
              { -13629, 10, -4 },
              { 6758, 10, -4 },
              { 15874, 10, -4 },
              { 342, 10, -3 },
              { -9184, 10, -4 },
              { -9617, 10, -4 },
              { 7475, 10, -4 },
              { -6544, 10, -4 },
              { 629, 10, -4 },
              { -25956, 10, -4 },
              { -15383, 10, -4 },
              { 3032, 10, -4 },
              { 18069, 10, -4 },
              { 3958, 10, -4 },
              { -14041, 10, -4 },
              { -11908, 10, -4 },
              { -2271, 10, -4 },
              { 11665, 10, -4 },
              { 4817, 10, -4 },
              { -11656, 10, -4 },
              { -14397, 10, -4 },
              { -7866, 10, -4 },
              { -16773, 10, -4 },
              { -23332, 10, -4 },
              { -3349, 10, -3 },
              { -30849, 10, -4 },
              { 27864, 10, -4 },
              { -23049, 10, -4 },
              { -4552, 10, -4 },
              { -1248, 10, -4 },
              { 10672, 10, -4 },
              { 24851, 10, -4 },
              { 12617, 10, -4 },
              { 24755, 10, -4 },
              { 1305, 10, -4 },
              { 18775, 10, -4 },
              { -16756, 10, -4 },
              { 333, 10, -4 },
              { -7946, 10, -4 },
              { -17994, 10, -4 },
              { 14319, 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 "043DD78000000001"
              },
              {
                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 { 1015967, 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 { 71184, 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 {
                  "10366900 7 15841275852577268156",
                  "10369192 42 14638011146904178126",
                  "11135926 11 17095246926328212230",
                  "11796584 16 17846503582902102534",
                  "12236239 1 18334014956413803873",
                  "12293681 4 17632301133519188193",
                  "12616971 3 18114462280162108936",
                  "12714826 92 17274826899810803023",
                  "12788726 201 18342459296278682295",
                  "13140716 1 17459208398582795176",
                  "13224815 77 18113907078324525256",
                  "13544653 18 14764634118388403920",
                  "13583140 156 13768202843651102752",
                  "13782708 43 16630234922514513247",
                  "13947920 75 18343016683943493821",
                  "14294032 229 18129954377997910289",
                  "16988056 13 15457348025872430861",
                  "17349148 13 17748820830722319272",
                  "17980427 23 18114190782579401244",
                  "18219364 16 15864069884014616623",
                  "200 152 18261391182796542878",
                  "20511986 3 18335688434670446500",
                  "20775438 99 16469769141677952775",
                  "20775530 9 16981519163403737911",
                  "21033648 144 17241332511764948380",
                  "21424621 283 17058107506121582801",
                  "22182313 1 15791732971121091836",
                  "22393880 68 18201720682583660252",
                  "23559900 14 17774711043547955312",
                  "25147074 1 18334287647918475019",
                  "350125 39 17024049205147012305",
                  "404807 14 16474045640508740414",
                  "4169191 19 17242463948402276308",
                  "463206 1 17981313809777534719",
                  "5104073 3 17531257192491378936"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58692, 10, -2 },
                  { 1157, 10, -2 },
                  { 253, 10, -2 },
                  { 218, 10, -2 },
                  { 953, 10, -2 },
                  { 66, 10, -2 },
                  { -8, 10, -2 },
                  { -15, 10, -1 },
                  { 249, 10, -2 },
                  { -349, 10, -2 },
                  { 19, 10, -2 },
                  { -43, 10, -2 },
                  { 4, 10, -1 },
                  { -319, 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 { 129715, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3073, 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,
              3,
              2,
              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 {
          "37",
          "1 -0.68",
          "11 0.14",
          "13 0.48",
          "14 0.33",
          "15 0.14",
          "16 -0.12",
          "17 0.49",
          "18 -0.06",
          "19 -0.14",
          "2 -0.57",
          "20 0.49",
          "21 0.05",
          "22 0.03",
          "23 0.03",
          "25 -0.15",
          "26 0.27",
          "27 0.27",
          "28 0.08",
          "29 0.62",
          "3 -0.53",
          "30 -0.15",
          "31 -0.15",
          "4 -0.53",
          "41 0.4",
          "42 0.15",
          "49 0.45",
          "5 -0.57",
          "50 0.45",
          "51 0.15",
          "52 0.15",
          "53 0.37",
          "54 0.37",
          "55 0.45",
          "6 -0.53",
          "7 -0.57",
          "8 -0.81",
          "9 -0.8"
        }
      },
      {
        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 {
          "14",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 cation",
          "1 9 donor",
          "6 10 11 12 13 16 17 rings",
          "6 10 13 14 18 20 22 rings",
          "6 11 15 16 19 21 23 rings",
          "6 19 23 25 28 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 420
    }
  }
}