PC-Compounds ::= {
  {
    id {
      id cid 56588184
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        7,
        15,
        12,
        13,
        36,
        12,
        37,
        38,
        7,
        9,
        10,
        11,
        7,
        8,
        12,
        13,
        14,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        15,
        16,
        17,
        18,
        19,
        39,
        20,
        40,
        22,
        23,
        21,
        41,
        21,
        42,
        43,
        24,
        44,
        25,
        45,
        26,
        46,
        26,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -36856, 10, -4 },
              { 21392, 10, -4 },
              { 4879, 10, -4 },
              { -12399, 10, -4 },
              { -34717, 10, -4 },
              { -14993, 10, -4 },
              { -29439, 10, -4 },
              { -5465, 10, -4 },
              { -23666, 10, -4 },
              { -41908, 10, -4 },
              { -44869, 10, -4 },
              { -8323, 10, -4 },
              { 6737, 10, -4 },
              { -7319, 10, -4 },
              { 19505, 10, -4 },
              { -15998, 10, -4 },
              { -448, 10, -4 },
              { 31434, 10, -4 },
              { -17806, 10, -4 },
              { -2255, 10, -4 },
              { -10936, 10, -4 },
              { 43581, 10, -4 },
              { 30333, 10, -4 },
              { 54628, 10, -4 },
              { 41379, 10, -4 },
              { 53527, 10, -4 },
              { -16404, 10, -4 },
              { -18207, 10, -4 },
              { -27887, 10, -4 },
              { -5008, 10, -3 },
              { -35008, 10, -4 },
              { -46166, 10, -4 },
              { -5312, 10, -3 },
              { -40128, 10, -4 },
              { -49174, 10, -4 },
              { 12094, 10, -4 },
              { -22083, 10, -4 },
              { -6024, 10, -4 },
              { -21401, 10, -4 },
              { 6282, 10, -4 },
              { -24556, 10, -4 },
              { 3076, 10, -4 },
              { -12346, 10, -4 },
              { 44725, 10, -4 },
              { 2105, 10, -3 },
              { 64087, 10, -4 },
              { 40515, 10, -4 },
              { 62124, 10, -4 }
            },
            y {
              { -6241, 10, -4 },
              { 11668, 10, -4 },
              { -1763, 10, -3 },
              { -33553, 10, -4 },
              { -11333, 10, -4 },
              { -9462, 10, -4 },
              { -8774, 10, -4 },
              { 1007, 10, -4 },
              { -14495, 10, -4 },
              { 1483, 10, -4 },
              { -22827, 10, -4 },
              { -20872, 10, -4 },
              { -4325, 10, -4 },
              { 14814, 10, -4 },
              { 2081, 10, -4 },
              { 22801, 10, -4 },
              { 20229, 10, -4 },
              { -2111, 10, -4 },
              { 36203, 10, -4 },
              { 33632, 10, -4 },
              { 41619, 10, -4 },
              { 4597, 10, -4 },
              { -12711, 10, -4 },
              { 703, 10, -4 },
              { -16606, 10, -4 },
              { -9898, 10, -4 },
              { -6337, 10, -4 },
              { -236, 10, -2 },
              { -16098, 10, -4 },
              { 417, 10, -3 },
              { 9994, 10, -4 },
              { 26, 10, -3 },
              { -20634, 10, -4 },
              { -32076, 10, -4 },
              { -24759, 10, -4 },
              { -24091, 10, -4 },
              { -36358, 10, -4 },
              { -40911, 10, -4 },
              { 18786, 10, -4 },
              { 14164, 10, -4 },
              { 42425, 10, -4 },
              { 37844, 10, -4 },
              { 52053, 10, -4 },
              { 12888, 10, -4 },
              { -18085, 10, -4 },
              { 5926, 10, -4 },
              { -24829, 10, -4 },
              { -12923, 10, -4 }
            },
            z {
              { 12876, 10, -4 },
              { 1791, 10, -3 },
              { 11881, 10, -4 },
              { 12289, 10, -4 },
              { -10863, 10, -4 },
              { 6262, 10, -4 },
              { 3389, 10, -4 },
              { 5647, 10, -4 },
              { -21051, 10, -4 },
              { -1551, 10, -3 },
              { -10397, 10, -4 },
              { 1014, 10, -3 },
              { 9167, 10, -4 },
              { 2123, 10, -4 },
              { 10088, 10, -4 },
              { 957, 10, -3 },
              { -874, 10, -3 },
              { 1897, 10, -4 },
              { 6154, 10, -4 },
              { -12157, 10, -4 },
              { -4709, 10, -4 },
              { 3319, 10, -4 },
              { -71, 10, -2 },
              { -4256, 10, -4 },
              { -14676, 10, -4 },
              { -13253, 10, -4 },
              { -21867, 10, -4 },
              { -18351, 10, -4 },
              { -31042, 10, -4 },
              { -8717, 10, -4 },
              { -15789, 10, -4 },
              { -25532, 10, -4 },
              { -3525, 10, -4 },
              { -6919, 10, -4 },
              { -20285, 10, -4 },
              { 14774, 10, -4 },
              { 11106, 10, -4 },
              { 15173, 10, -4 },
              { 1811, 10, -3 },
              { -14754, 10, -4 },
              { 11958, 10, -4 },
              { -2063, 10, -3 },
              { -7373, 10, -4 },
              { 10248, 10, -4 },
              { -8707, 10, -4 },
              { -3153, 10, -4 },
              { -2172, 10, -3 },
              { -1916, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035F779800000001"
              },
              {
                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 { 813838, 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 { 50825, 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 {
                  "10006869 2 17902235516632218769",
                  "10165383 225 17833005849041889088",
                  "10498660 4 18114461158959691748",
                  "10871710 139 18262806155266674869",
                  "11115154 58 18059562634401815901",
                  "11578080 2 17274522274812772240",
                  "12035759 4 18114176385094670012",
                  "12160290 23 18193823856570752385",
                  "12173636 292 18117007589313692286",
                  "12553582 1 18335137622051803130",
                  "12788726 201 18336819810475871368",
                  "12954195 1 18199188378102575160",
                  "13149001 5 17898842719642728483",
                  "13681431 1 18121775303227862029",
                  "13911987 19 18041847323622973454",
                  "14022347 108 18261945353457140059",
                  "14251751 93 18123474882301027054",
                  "14840074 17 18059587943789438980",
                  "14910302 57 17988918934380178910",
                  "14955137 171 18338250365862131643",
                  "15295992 7 13334747864096793926",
                  "15324884 4 18053100907101597530",
                  "15849732 13 18202009815935329249",
                  "16752209 62 18263070050963115106",
                  "17357779 13 18412820309066645212",
                  "1813 80 18340203093611575525",
                  "20600515 1 17899384731493516600",
                  "20775438 99 17116323708896838535",
                  "21285901 2 18272931617955203750",
                  "22620623 9 18270970024871072756",
                  "22907989 373 18187947078784124366",
                  "23402539 116 18410009944556132374",
                  "23557571 272 18410004468863272200",
                  "23559900 14 18337114570667286186",
                  "238 59 16819937717798307261",
                  "25147074 1 17898842457755037114",
                  "266924 87 18263638472478225547",
                  "283562 15 18408601431284518049",
                  "3027735 51 18340206267582253938",
                  "350125 39 17974006150460730970",
                  "3552219 110 15870041396210923200",
                  "394222 165 16154529987990105995",
                  "44062 13 18054237523052148430",
                  "46194498 28 17975114750561247343",
                  "469060 322 16154292557998168357",
                  "484985 159 14907603546349540748",
                  "508706 21 18193860171136496550",
                  "6913067 236 18058147575399672890",
                  "7399639 24 17987779926465257656",
                  "81228 2 18410007741011264600",
                  "9709674 26 18341906177663585602"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51337, 10, -2 },
                  { 89, 10, -1 },
                  { 404, 10, -2 },
                  { 168, 10, -2 },
                  { 952, 10, -2 },
                  { 399, 10, -2 },
                  { -28, 10, -2 },
                  { -489, 10, -2 },
                  { -403, 10, -2 },
                  { -355, 10, -2 },
                  { -26, 10, -2 },
                  { -42, 10, -2 },
                  { -49, 10, -2 },
                  { 26, 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 { 1122135, 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 { 2801, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              2,
              5,
              6,
              8,
              7,
              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 {
          "36",
          "1 -0.57",
          "12 -0.07",
          "13 -0.24",
          "14 0.05",
          "15 0.57",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 0.03",
          "36 0.27",
          "37 0.4",
          "38 0.4",
          "39 0.15",
          "4 -0.88",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 0.06",
          "6 -0.09",
          "7 0.6",
          "8 -0.05"
        }
      },
      {
        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 { 5, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "4 5 9 10 11 hydrophobe",
          "5 3 6 8 12 13 rings",
          "6 14 16 17 19 20 21 rings",
          "6 18 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}