PC-Compounds ::= {
  {
    id {
      id cid 56932095
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        9,
        10,
        5,
        13,
        21,
        6,
        14,
        22,
        6,
        9,
        10,
        8,
        9,
        11,
        10,
        12,
        15,
        23,
        16,
        24,
        17,
        25,
        26,
        18,
        27,
        28,
        16,
        29,
        30,
        19,
        31,
        20,
        32,
        33,
        34,
        35,
        36
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -9862, 10, -4 },
              { -8823, 10, -4 },
              { 14119, 10, -4 },
              { 14682, 10, -4 },
              { 3172, 10, -4 },
              { 3434, 10, -4 },
              { -21898, 10, -4 },
              { -21626, 10, -4 },
              { -957, 10, -3 },
              { -9008, 10, -4 },
              { -33971, 10, -4 },
              { -33426, 10, -4 },
              { 27413, 10, -4 },
              { 19973, 10, -4 },
              { -45709, 10, -4 },
              { -45437, 10, -4 },
              { 35824, 10, -4 },
              { 34306, 10, -4 },
              { 41932, 10, -4 },
              { 44474, 10, -4 },
              { 12135, 10, -4 },
              { 21053, 10, -4 },
              { -34447, 10, -4 },
              { -33476, 10, -4 },
              { 32196, 10, -4 },
              { 27398, 10, -4 },
              { 14575, 10, -4 },
              { 18964, 10, -4 },
              { -55062, 10, -4 },
              { -54578, 10, -4 },
              { 37149, 10, -4 },
              { 36511, 10, -4 },
              { 47976, 10, -4 },
              { 41029, 10, -4 },
              { 54664, 10, -4 },
              { 42846, 10, -4 }
            },
            y {
              { -27266, 10, -4 },
              { 26091, 10, -4 },
              { -15601, 10, -4 },
              { 13361, 10, -4 },
              { -7601, 10, -4 },
              { 586, 10, -3 },
              { -7263, 10, -4 },
              { 6647, 10, -4 },
              { -15, 10, -1 },
              { 13824, 10, -4 },
              { -13979, 10, -4 },
              { 139, 10, -2 },
              { -11826, 10, -4 },
              { 22582, 10, -4 },
              { -6733, 10, -4 },
              { 7189, 10, -4 },
              { -24142, 10, -4 },
              { 25306, 10, -4 },
              { -28097, 10, -4 },
              { 22749, 10, -4 },
              { -25501, 10, -4 },
              { 9743, 10, -4 },
              { -24834, 10, -4 },
              { 24767, 10, -4 },
              { -5612, 10, -4 },
              { -6478, 10, -4 },
              { 32101, 10, -4 },
              { 18555, 10, -4 },
              { -11954, 10, -4 },
              { 12826, 10, -4 },
              { -30112, 10, -4 },
              { 29795, 10, -4 },
              { -37102, 10, -4 },
              { -2249, 10, -3 },
              { 25034, 10, -4 },
              { 18347, 10, -4 }
            },
            z {
              { -1782, 10, -4 },
              { -2642, 10, -4 },
              { -6266, 10, -4 },
              { -6748, 10, -4 },
              { -4376, 10, -4 },
              { -4594, 10, -4 },
              { 223, 10, -4 },
              { 2, 10, -4 },
              { -1961, 10, -4 },
              { -2424, 10, -4 },
              { 2539, 10, -4 },
              { 21, 10, -2 },
              { -2315, 10, -4 },
              { 2925, 10, -4 },
              { 4625, 10, -4 },
              { 4405, 10, -4 },
              { -1285, 10, -4 },
              { -339, 10, -4 },
              { 9941, 10, -4 },
              { 7971, 10, -4 },
              { -7451, 10, -4 },
              { -13758, 10, -4 },
              { 276, 10, -3 },
              { 1978, 10, -4 },
              { -9937, 10, -4 },
              { 7254, 10, -4 },
              { 2579, 10, -4 },
              { 13077, 10, -4 },
              { 642, 10, -3 },
              { 6029, 10, -4 },
              { -10278, 10, -4 },
              { -9994, 10, -4 },
              { 10022, 10, -4 },
              { 19179, 10, -4 },
              { 5047, 10, -4 },
              { 17746, 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 "0364B6FF00000001"
              },
              {
                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 { 603764, 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 { 50769, 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 {
                  "10967382 1 18339366369589551269",
                  "1100329 8 17909556055801029776",
                  "11578080 2 17386550368163892260",
                  "11680986 33 18335149716584684683",
                  "12403259 226 18264205811887911836",
                  "12403260 363 18342171116804898279",
                  "12592029 89 18338802341947544000",
                  "12633257 1 18198635332327895041",
                  "12644460 14 18409456890339061360",
                  "12839892 36 18194388116857911784",
                  "13140716 1 18338526248627905225",
                  "14022349 108 18411986870641614664",
                  "14178342 30 18049439545885995278",
                  "15196674 1 18411141342453442157",
                  "15475509 35 17313109613862136539",
                  "15536298 74 18341900705094340501",
                  "16945 1 18122918529654723349",
                  "17804303 29 18265340516525365839",
                  "19784866 170 18264774435778376756",
                  "20600515 1 17766560154094043220",
                  "20739085 24 18192177965342589273",
                  "21267235 1 18337405837863833651",
                  "21421861 104 18261385655347843136",
                  "21452121 103 18411417310807689641",
                  "21501502 16 18343016730966419183",
                  "21859007 373 17605818241113807829",
                  "22182313 1 18041547075280843885",
                  "2297311 6 18052827940756157246",
                  "2334 1 18338808904731197725",
                  "23366157 5 18186806902490353164",
                  "23402539 116 18268702810620495119",
                  "23419403 2 18115007620454283342",
                  "23559900 14 18341611460943927306",
                  "25147074 1 18131061680258316159",
                  "2748010 2 18337402590741528933",
                  "335352 9 18193279594415194037",
                  "350125 39 18338242548320682053",
                  "43471831 8 18193269930754523878",
                  "4409770 3 17105365477818542212",
                  "5104073 3 18339094735147612643",
                  "58807428 26 18195235849055481280",
                  "59554788 62 18042673073776489125",
                  "59755656 215 18409731789900560124",
                  "69474 34 18339354146513553474",
                  "7364860 26 18413674617001180124",
                  "9709674 26 18335707190729305195",
                  "9981440 41 17976819019095575968"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38989, 10, -2 },
                  { 87, 10, -1 },
                  { 356, 10, -2 },
                  { 78, 10, -2 },
                  { 21, 10, -2 },
                  { 15, 10, -2 },
                  { 7, 10, -2 },
                  { 39, 10, -2 },
                  { 256, 10, -2 },
                  { -45, 10, -1 },
                  { 35, 10, -2 },
                  { -3, 10, -1 },
                  { 6, 10, -2 },
                  { -2, 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 { 828606, 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 { 2155, 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,
              9,
              7,
              4,
              6,
              3,
              12,
              8,
              2,
              5,
              10,
              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 {
          "32",
          "1 -0.57",
          "10 0.47",
          "11 -0.15",
          "12 -0.15",
          "13 0.51",
          "14 0.51",
          "15 -0.15",
          "16 -0.15",
          "17 -0.29",
          "18 -0.29",
          "19 -0.3",
          "2 -0.57",
          "20 -0.3",
          "21 0.4",
          "22 0.4",
          "23 0.15",
          "24 0.15",
          "29 0.15",
          "3 -0.87",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.87",
          "5 0.11",
          "6 0.11",
          "7 0.09",
          "8 0.09",
          "9 0.47"
        }
      },
      {
        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 { 6, 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 19 hydrophobe",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 cation",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "6 5 6 7 8 9 10 rings",
          "6 7 8 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 13
    }
  }
}