PC-Compounds ::= {
  {
    id {
      id cid 53301935
    },
    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
      },
      element {
        s,
        s,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        13,
        18,
        20,
        23,
        10,
        14,
        19,
        39,
        19,
        21,
        18,
        20,
        38,
        20,
        21,
        40,
        11,
        15,
        16,
        12,
        28,
        29,
        13,
        17,
        14,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        18,
        19,
        22,
        23,
        24,
        25,
        26,
        41,
        27,
        42,
        27,
        43,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -19212, 10, -4 },
              { 9314, 10, -4 },
              { 47426, 10, -4 },
              { -58305, 10, -4 },
              { -25352, 10, -4 },
              { -5923, 10, -4 },
              { 2439, 10, -3 },
              { 2246, 10, -4 },
              { 25432, 10, -4 },
              { -58708, 10, -4 },
              { -46424, 10, -4 },
              { -33944, 10, -4 },
              { -34579, 10, -4 },
              { -47209, 10, -4 },
              { -59681, 10, -4 },
              { -71497, 10, -4 },
              { -20477, 10, -4 },
              { -1144, 10, -3 },
              { -16383, 10, -4 },
              { 11994, 10, -4 },
              { 30833, 10, -4 },
              { 45659, 10, -4 },
              { 53328, 10, -4 },
              { 51915, 10, -4 },
              { 67252, 10, -4 },
              { 6584, 10, -3 },
              { 73509, 10, -4 },
              { -47785, 10, -4 },
              { -45564, 10, -4 },
              { -48833, 10, -4 },
              { -47097, 10, -4 },
              { -61379, 10, -4 },
              { -5059, 10, -3 },
              { -67899, 10, -4 },
              { -71509, 10, -4 },
              { -72599, 10, -4 },
              { -8036, 10, -3 },
              { 6141, 10, -4 },
              { -22395, 10, -4 },
              { 3204, 10, -3 },
              { 46116, 10, -4 },
              { 7322, 10, -3 },
              { 70713, 10, -4 },
              { 84351, 10, -4 }
            },
            y {
              { 18476, 10, -4 },
              { 30056, 10, -4 },
              { 13904, 10, -4 },
              { 11807, 10, -4 },
              { -24602, 10, -4 },
              { -24777, 10, -4 },
              { -12565, 10, -4 },
              { 4161, 10, -4 },
              { 10042, 10, -4 },
              { -2444, 10, -4 },
              { -9197, 10, -4 },
              { -1468, 10, -4 },
              { 11573, 10, -4 },
              { 1889, 10, -3 },
              { -5625, 10, -4 },
              { -745, 10, -3 },
              { -5833, 10, -4 },
              { 404, 10, -3 },
              { -18883, 10, -4 },
              { 14163, 10, -4 },
              { -2481, 10, -4 },
              { -3059, 10, -4 },
              { 5288, 10, -4 },
              { -11978, 10, -4 },
              { 4717, 10, -4 },
              { -1255, 10, -3 },
              { -4202, 10, -4 },
              { -9367, 10, -4 },
              { -19564, 10, -4 },
              { 19948, 10, -4 },
              { 28902, 10, -4 },
              { -16312, 10, -4 },
              { -2844, 10, -4 },
              { -26, 10, -4 },
              { -4848, 10, -4 },
              { -18305, 10, -4 },
              { -2673, 10, -4 },
              { -5234, 10, -4 },
              { -33472, 10, -4 },
              { 17543, 10, -4 },
              { -18529, 10, -4 },
              { 11218, 10, -4 },
              { -19486, 10, -4 },
              { -4644, 10, -4 }
            },
            z {
              { 5512, 10, -4 },
              { -6939, 10, -4 },
              { -13766, 10, -4 },
              { 332, 10, -4 },
              { -1593, 10, -3 },
              { -4135, 10, -4 },
              { 4908, 10, -4 },
              { 451, 10, -4 },
              { -1176, 10, -4 },
              { 2671, 10, -4 },
              { -3956, 10, -4 },
              { -1208, 10, -4 },
              { 3204, 10, -4 },
              { 6137, 10, -4 },
              { 17677, 10, -4 },
              { -4183, 10, -4 },
              { -2806, 10, -4 },
              { 509, 10, -4 },
              { -7353, 10, -4 },
              { -2259, 10, -4 },
              { 2183, 10, -4 },
              { 2772, 10, -4 },
              { -5357, 10, -4 },
              { 11483, 10, -4 },
              { -4774, 10, -4 },
              { 12065, 10, -4 },
              { 3937, 10, -4 },
              { -14852, 10, -4 },
              { -508, 10, -4 },
              { 16913, 10, -4 },
              { 1714, 10, -4 },
              { 19373, 10, -4 },
              { 23104, 10, -4 },
              { 22284, 10, -4 },
              { -14832, 10, -4 },
              { -3261, 10, -4 },
              { 151, 10, -4 },
              { 34, 10, -3 },
              { -18899, 10, -4 },
              { -3024, 10, -4 },
              { 17931, 10, -4 },
              { -11102, 10, -4 },
              { 18855, 10, -4 },
              { 4392, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032D52AF00000001"
              },
              {
                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 { 896085, 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 { 61048, 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 {
                  "10050765 1 18054503879310992245",
                  "10299344 5 18334577936621504040",
                  "10939801 23 18411419562051229540",
                  "11315181 36 18335140891308080473",
                  "11524674 6 16988559113064963167",
                  "11578080 2 12318639600614447667",
                  "11646440 116 17775573039109784361",
                  "12166972 35 18341051895156353505",
                  "12236239 1 18260830384326584560",
                  "12516196 113 18408602557004273472",
                  "12616971 3 18259981592010629886",
                  "12788726 201 18272655601739560160",
                  "12838862 33 18341030961342638941",
                  "13383668 362 17912351327980386161",
                  "13533116 47 17458621161074222474",
                  "13685833 64 18259704501778887864",
                  "13782708 43 15357991082702822704",
                  "13862211 1 18412261748944190861",
                  "14068700 675 18272930548498239033",
                  "14251764 18 18410012139009906148",
                  "14866123 147 18341610486224468655",
                  "15021287 119 18260832618094823949",
                  "15131766 46 16880210067778577244",
                  "15183329 4 18413390942605594550",
                  "15537594 2 18334852823145250202",
                  "15849732 13 18408040710503629853",
                  "18681886 176 18341604945684326537",
                  "20511986 3 18334563638907763560",
                  "21267235 1 18409733966879019888",
                  "21781055 127 17273445866009545409",
                  "23522609 53 18118714112659593660",
                  "23559900 14 17988070226887930040",
                  "23622692 88 18342738533081287085",
                  "3004659 81 18408327675181657308",
                  "3178227 256 18336278902821926347",
                  "335352 9 18341609339720505557",
                  "3383291 50 18341895216591068123",
                  "34797466 226 17275109461884192576",
                  "350125 39 18411982460116831601",
                  "397830 11 16414335940070538458",
                  "4017518 198 17632861919204783790",
                  "4073 2 17604718901352736584",
                  "4098825 35 16298653985107247348",
                  "4325135 7 18334576842022132636",
                  "4340502 62 15913327983970775116",
                  "437815 12 14923947851273621959",
                  "5104073 3 18058168508511189307",
                  "5385378 56 17703242710691826455",
                  "54039377 194 18187364269598771602",
                  "559249 180 18410008819448774153",
                  "59755656 520 17603301578819153723",
                  "6138700 20 18409448072887207881",
                  "7226269 152 17560803217001411001",
                  "999808 66 17749119902359228091"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52263, 10, -2 },
                  { 1969, 10, -2 },
                  { 234, 10, -2 },
                  { 109, 10, -2 },
                  { 116, 10, -1 },
                  { 58, 10, -2 },
                  { 1, 10, -1 },
                  { -393, 10, -2 },
                  { 346, 10, -2 },
                  { -68, 10, -2 },
                  { -52, 10, -2 },
                  { -16, 10, -2 },
                  { -28, 10, -2 },
                  { -191, 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 { 1103282, 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 { 2967, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              41,
              44,
              30,
              49,
              51,
              24,
              59,
              55,
              36,
              72,
              52,
              66,
              4,
              7,
              38,
              12,
              14,
              10,
              60,
              71,
              67,
              33,
              69,
              9,
              25,
              27,
              64,
              31,
              3,
              37,
              46,
              50,
              42,
              20,
              39,
              54,
              19,
              5,
              8,
              62,
              70,
              45,
              47,
              40,
              18,
              32,
              15,
              74,
              21,
              11,
              6,
              16,
              56,
              68,
              35,
              2,
              61,
              22,
              23,
              53,
              34,
              48,
              26,
              57,
              73,
              13,
              58,
              28,
              17,
              65,
              43,
              29,
              63
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.28",
          "11 0.18",
          "12 -0.18",
          "13 -0.14",
          "14 0.46",
          "17 -0.09",
          "18 0.1",
          "19 0.81",
          "2 -0.38",
          "20 0.5",
          "21 0.54",
          "22 0.09",
          "23 0.19",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.19",
          "38 0.37",
          "39 0.5",
          "4 -0.56",
          "40 0.37",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.65",
          "6 -0.57",
          "7 -0.57",
          "8 -0.49",
          "9 -0.49"
        }
      },
      {
        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 { 68, 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 {
          "12",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "3 10 15 16 hydrophobe",
          "3 5 6 19 anion",
          "5 1 12 13 17 18 rings",
          "6 22 23 24 25 26 27 rings",
          "6 4 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 11
    }
  }
}