PC-Compounds ::= {
  {
    id {
      id cid 49837903
    },
    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,
        56,
        57,
        58,
        59,
        60
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        35,
        35,
        35
      },
      aid2 {
        33,
        15,
        53,
        15,
        17,
        25,
        35,
        12,
        17,
        46,
        18,
        19,
        20,
        16,
        18,
        23,
        28,
        11,
        12,
        36,
        37,
        13,
        14,
        38,
        15,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        17,
        20,
        22,
        21,
        24,
        47,
        23,
        26,
        25,
        27,
        29,
        28,
        48,
        31,
        30,
        49,
        32,
        50,
        51,
        33,
        52,
        33,
        54,
        34,
        55,
        34,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 6,
        top 10,
        bottom 15,
        below 39,
        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,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 56313, 10, -4 },
              { -55192, 10, -4 },
              { -71708, 10, -4 },
              { -25297, 10, -4 },
              { 20952, 10, -4 },
              { -36229, 10, -4 },
              { 926, 10, -3 },
              { -10831, 10, -4 },
              { 50654, 10, -4 },
              { -53359, 10, -4 },
              { -50641, 10, -4 },
              { -49572, 10, -4 },
              { -54146, 10, -4 },
              { -58504, 10, -4 },
              { -59994, 10, -4 },
              { -11954, 10, -4 },
              { -25034, 10, -4 },
              { 207, 10, -3 },
              { 23098, 10, -4 },
              { 379, 10, -4 },
              { 30773, 10, -4 },
              { 808, 10, -3 },
              { 44707, 10, -4 },
              { 29197, 10, -4 },
              { 17298, 10, -4 },
              { 249, 10, -2 },
              { 4528, 10, -4 },
              { 42886, 10, -4 },
              { 52328, 10, -4 },
              { 32759, 10, -4 },
              { 22967, 10, -4 },
              { 10195, 10, -4 },
              { 4649, 10, -3 },
              { 19415, 10, -4 },
              { 13213, 10, -4 },
              { -63934, 10, -4 },
              { -47689, 10, -4 },
              { -39951, 10, -4 },
              { -49648, 10, -4 },
              { -51723, 10, -4 },
              { -48506, 10, -4 },
              { -64814, 10, -4 },
              { -54302, 10, -4 },
              { -58001, 10, -4 },
              { -69079, 10, -4 },
              { -34999, 10, -4 },
              { 3378, 10, -4 },
              { 23627, 10, -4 },
              { 14292, 10, -4 },
              { -263, 10, -3 },
              { 48197, 10, -4 },
              { 63104, 10, -4 },
              { -62171, 10, -4 },
              { 28058, 10, -4 },
              { 30165, 10, -4 },
              { 7434, 10, -4 },
              { 23831, 10, -4 },
              { 17308, 10, -4 },
              { 2765, 10, -4 },
              { 13826, 10, -4 }
            },
            y {
              { -42638, 10, -4 },
              { 14083, 10, -4 },
              { -1208, 10, -4 },
              { -22024, 10, -4 },
              { 10404, 10, -4 },
              { -3896, 10, -4 },
              { 547, 10, -4 },
              { 8241, 10, -4 },
              { -743, 10, -4 },
              { -17933, 10, -4 },
              { -12257, 10, -4 },
              { -9197, 10, -4 },
              { -21898, 10, -4 },
              { 783, 10, -4 },
              { 1423, 10, -4 },
              { -4131, 10, -4 },
              { -10864, 10, -4 },
              { 10762, 10, -4 },
              { -178, 10, -4 },
              { -9104, 10, -4 },
              { -10342, 10, -4 },
              { 22841, 10, -4 },
              { -1024, 10, -3 },
              { 9621, 10, -4 },
              { 22291, 10, -4 },
              { -20413, 10, -4 },
              { 35146, 10, -4 },
              { 8889, 10, -4 },
              { -20339, 10, -4 },
              { -30393, 10, -4 },
              { 34046, 10, -4 },
              { 46902, 10, -4 },
              { -30351, 10, -4 },
              { 46352, 10, -4 },
              { 5819, 10, -4 },
              { -20796, 10, -4 },
              { -27314, 10, -4 },
              { -9967, 10, -4 },
              { -15663, 10, -4 },
              { -1757, 10, -3 },
              { -31228, 10, -4 },
              { -24378, 10, -4 },
              { 8875, 10, -4 },
              { 4165, 10, -4 },
              { -471, 10, -4 },
              { 5239, 10, -4 },
              { -18298, 10, -4 },
              { 17561, 10, -4 },
              { -20724, 10, -4 },
              { 35761, 10, -4 },
              { 16249, 10, -4 },
              { -204, 10, -2 },
              { 20591, 10, -4 },
              { -38059, 10, -4 },
              { 33696, 10, -4 },
              { 56483, 10, -4 },
              { 55504, 10, -4 },
              { -3768, 10, -4 },
              { 4332, 10, -4 },
              { 12917, 10, -4 }
            },
            z {
              { 13736, 10, -4 },
              { -115, 10, -2 },
              { -13649, 10, -4 },
              { -16422, 10, -4 },
              { 17943, 10, -4 },
              { -6942, 10, -4 },
              { -8907, 10, -4 },
              { -34, 10, -2 },
              { -14322, 10, -4 },
              { 4034, 10, -4 },
              { 18151, 10, -4 },
              { -8022, 10, -4 },
              { 29461, 10, -4 },
              { 19948, 10, -4 },
              { -1115, 10, -3 },
              { -9236, 10, -4 },
              { -11301, 10, -4 },
              { -3351, 10, -4 },
              { -10507, 10, -4 },
              { -12738, 10, -4 },
              { -466, 10, -3 },
              { 1893, 10, -4 },
              { -6857, 10, -4 },
              { -18206, 10, -4 },
              { 12345, 10, -4 },
              { 3184, 10, -4 },
              { -3633, 10, -4 },
              { -19792, 10, -4 },
              { -1045, 10, -4 },
              { 8873, 10, -4 },
              { 17272, 10, -4 },
              { 1294, 10, -4 },
              { 6756, 10, -4 },
              { 11747, 10, -4 },
              { 29004, 10, -4 },
              { 33, 10, -2 },
              { 3234, 10, -4 },
              { 19073, 10, -4 },
              { -16907, 10, -4 },
              { 39223, 10, -4 },
              { 2844, 10, -3 },
              { 29379, 10, -4 },
              { 13937, 10, -4 },
              { 30363, 10, -4 },
              { 17396, 10, -4 },
              { -2664, 10, -4 },
              { -17601, 10, -4 },
              { -23067, 10, -4 },
              { 5443, 10, -4 },
              { -11796, 10, -4 },
              { -25739, 10, -4 },
              { -2645, 10, -4 },
              { -13767, 10, -4 },
              { 14974, 10, -4 },
              { 25406, 10, -4 },
              { -3011, 10, -4 },
              { 15581, 10, -4 },
              { 32301, 10, -4 },
              { 26107, 10, -4 },
              { 37314, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "02F8774F00000001"
              },
              {
                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 { 1159476, 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 { 66064, 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 {
                  "10675989 125 17914059960798826960",
                  "11421498 54 18337963290290459466",
                  "11456790 92 18338241445626761241",
                  "12788726 201 18267309725272334198",
                  "13009979 54 18193834843846032030",
                  "133893 2 17484481824429961476",
                  "13583140 156 18335987562442837175",
                  "14068700 675 17988914536428769177",
                  "14950920 106 18198366103105032931",
                  "15439362 3 17837768199301457244",
                  "17980427 26 18053924424004131140",
                  "19319366 153 18263089967291008310",
                  "20642791 105 17977091371799269476",
                  "21639891 77 17770764733703137784",
                  "23559900 14 17894911854399755903",
                  "244849 19 18115871965706406561",
                  "24941158 1 18191594248694291299",
                  "3411729 13 17416386866087901848",
                  "376196 1 16910587465346968760",
                  "4058900 60 17836082651890884996",
                  "4073 2 17240492420151213303",
                  "42626532 9 17967823747445394905",
                  "513532 50 18041268980421860915",
                  "57527293 21 16771791478861975686",
                  "5895379 119 14619702001747266787",
                  "6086070 43 18272922822389520341",
                  "79837 15 17261032121912486528",
                  "9841814 1 18201726175561943436",
                  "9896288 288 17621872098901292962"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67875, 10, -2 },
                  { 1456, 10, -2 },
                  { 51, 10, -1 },
                  { 235, 10, -2 },
                  { 2191, 10, -2 },
                  { 404, 10, -2 },
                  { -124, 10, -2 },
                  { -1291, 10, -2 },
                  { -37, 10, -2 },
                  { -731, 10, -2 },
                  { -295, 10, -2 },
                  { 131, 10, -2 },
                  { -16, 10, -2 },
                  { 39, 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 { 1471753, 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 { 3713, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              123,
              96,
              30,
              37,
              13,
              105,
              126,
              9,
              113,
              51,
              5,
              107,
              46,
              24,
              63,
              59,
              3,
              79,
              26,
              121,
              49,
              98,
              85,
              109,
              119,
              76,
              57,
              125,
              52,
              50,
              39,
              23,
              66,
              115,
              124,
              93,
              58,
              72,
              16,
              84,
              10,
              91,
              69,
              95,
              73,
              71,
              64,
              127,
              15,
              90,
              78,
              81,
              75,
              54,
              25,
              118,
              104,
              103,
              108,
              7,
              77,
              83,
              4,
              53,
              40,
              20,
              61,
              38,
              106,
              101,
              97,
              80,
              117,
              99,
              6,
              8,
              92,
              110,
              45,
              35,
              32,
              116,
              55,
              14,
              65,
              29,
              47,
              28,
              18,
              68,
              33,
              42,
              86,
              48,
              27,
              112,
              88,
              94,
              89,
              100,
              31,
              21,
              122,
              43,
              19,
              22,
              67,
              120,
              44,
              62,
              87,
              82,
              12,
              2,
              114,
              60,
              56,
              70,
              36,
              102,
              17,
              111,
              74,
              34,
              41,
              11
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.18",
          "12 0.36",
          "15 0.66",
          "16 0.14",
          "17 0.72",
          "18 0.13",
          "19 -0.02",
          "2 -0.65",
          "20 -0.3",
          "22 0.05",
          "23 0.31",
          "24 -0.15",
          "25 0.08",
          "26 -0.15",
          "27 -0.15",
          "28 0.16",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.18",
          "34 -0.15",
          "35 0.28",
          "4 -0.57",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.5",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.73",
          "7 0.33",
          "8 -0.57",
          "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 { 9, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 9 acceptor",
          "3 11 13 14 hydrophobe",
          "3 2 3 15 anion",
          "3 7 8 18 cation",
          "5 7 8 16 18 20 rings",
          "6 21 23 26 29 30 33 rings",
          "6 22 25 27 31 32 34 rings",
          "6 9 19 21 23 24 28 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}