PC-Compounds ::= {
  {
    id {
      id cid 53101406
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        30,
        31,
        31,
        32,
        33,
        33
      },
      aid2 {
        3,
        4,
        8,
        15,
        15,
        17,
        27,
        33,
        30,
        33,
        29,
        10,
        11,
        26,
        29,
        53,
        12,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        14,
        40,
        41,
        42,
        43,
        16,
        18,
        44,
        18,
        19,
        45,
        20,
        21,
        23,
        46,
        24,
        47,
        23,
        24,
        29,
        48,
        49,
        26,
        28,
        31,
        50,
        51,
        28,
        30,
        52,
        32,
        32,
        54,
        55,
        56,
        57
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 60039, 10, -4 },
              { 31682, 10, -4 },
              { 70322, 10, -4 },
              { 53132, 10, -4 },
              { -67099, 10, -4 },
              { -79829, 10, -4 },
              { -36668, 10, -4 },
              { 6625, 10, -3 },
              { -36961, 10, -4 },
              { 56291, 10, -4 },
              { 74885, 10, -4 },
              { 63573, 10, -4 },
              { 82426, 10, -4 },
              { 72842, 10, -4 },
              { 47906, 10, -4 },
              { 48718, 10, -4 },
              { 25696, 10, -4 },
              { 35851, 10, -4 },
              { 11415, 10, -4 },
              { 5433, 10, -4 },
              { 3601, 10, -4 },
              { -16178, 10, -4 },
              { -8364, 10, -4 },
              { -10195, 10, -4 },
              { -58955, 10, -4 },
              { -51138, 10, -4 },
              { -66085, 10, -4 },
              { -58765, 10, -4 },
              { -30558, 10, -4 },
              { -73355, 10, -4 },
              { -66383, 10, -4 },
              { -73708, 10, -4 },
              { -75819, 10, -4 },
              { 49595, 10, -4 },
              { 50283, 10, -4 },
              { 82203, 10, -4 },
              { 68833, 10, -4 },
              { 56292, 10, -4 },
              { 69473, 10, -4 },
              { 8849, 10, -3 },
              { 89325, 10, -4 },
              { 66872, 10, -4 },
              { 78521, 10, -4 },
              { 58045, 10, -4 },
              { 34224, 10, -4 },
              { 1136, 10, -3 },
              { 8042, 10, -4 },
              { -12825, 10, -4 },
              { -1593, 10, -3 },
              { -54607, 10, -4 },
              { -52601, 10, -4 },
              { -5308, 10, -3 },
              { -31558, 10, -4 },
              { -66493, 10, -4 },
              { -79445, 10, -4 },
              { -84802, 10, -4 },
              { -7063, 10, -3 }
            },
            y {
              { 3234, 10, -4 },
              { -2238, 10, -4 },
              { -5827, 10, -4 },
              { 12017, 10, -4 },
              { 319, 10, -2 },
              { 23132, 10, -4 },
              { -28878, 10, -4 },
              { 12554, 10, -4 },
              { -12348, 10, -4 },
              { 21241, 10, -4 },
              { 5104, 10, -4 },
              { 31365, 10, -4 },
              { 14995, 10, -4 },
              { 24431, 10, -4 },
              { -6283, 10, -4 },
              { -16474, 10, -4 },
              { -14136, 10, -4 },
              { -21024, 10, -4 },
              { -15735, 10, -4 },
              { -27953, 10, -4 },
              { -5065, 10, -4 },
              { -18828, 10, -4 },
              { -295, 10, -2 },
              { -6611, 10, -4 },
              { -3571, 10, -4 },
              { -12946, 10, -4 },
              { 18366, 10, -4 },
              { 10147, 10, -4 },
              { -20454, 10, -4 },
              { 1336, 10, -3 },
              { -8685, 10, -4 },
              { -141, 10, -4 },
              { 34851, 10, -4 },
              { 15195, 10, -4 },
              { 26698, 10, -4 },
              { -1011, 10, -4 },
              { -1414, 10, -4 },
              { 37524, 10, -4 },
              { 38121, 10, -4 },
              { 9563, 10, -4 },
              { 20887, 10, -4 },
              { 18771, 10, -4 },
              { 31915, 10, -4 },
              { -20628, 10, -4 },
              { -28977, 10, -4 },
              { -36379, 10, -4 },
              { 4542, 10, -4 },
              { -39113, 10, -4 },
              { 2041, 10, -4 },
              { -2327, 10, -3 },
              { -10326, 10, -4 },
              { 14244, 10, -4 },
              { -596, 10, -3 },
              { -19365, 10, -4 },
              { -4044, 10, -4 },
              { 39834, 10, -4 },
              { 4169, 10, -3 }
            },
            z {
              { -16605, 10, -4 },
              { -11714, 10, -4 },
              { -21237, 10, -4 },
              { -25794, 10, -4 },
              { 3342, 10, -4 },
              { -15147, 10, -4 },
              { -2252, 10, -4 },
              { -3628, 10, -4 },
              { 14008, 10, -4 },
              { 3314, 10, -4 },
              { 6004, 10, -4 },
              { 12092, 10, -4 },
              { 14829, 10, -4 },
              { 22041, 10, -4 },
              { -8017, 10, -4 },
              { 1216, 10, -4 },
              { -952, 10, -4 },
              { 5307, 10, -4 },
              { 44, 10, -3 },
              { -2644, 10, -4 },
              { 4873, 10, -4 },
              { 3133, 10, -4 },
              { -1298, 10, -4 },
              { 6217, 10, -4 },
              { 8011, 10, -4 },
              { 16754, 10, -4 },
              { 2323, 10, -4 },
              { 10644, 10, -4 },
              { 4562, 10, -4 },
              { -8235, 10, -4 },
              { -2775, 10, -4 },
              { -11052, 10, -4 },
              { -7761, 10, -4 },
              { 9523, 10, -4 },
              { -4033, 10, -4 },
              { 639, 10, -4 },
              { 12359, 10, -4 },
              { 17485, 10, -4 },
              { 5771, 10, -4 },
              { 22161, 10, -4 },
              { 8658, 10, -4 },
              { 29296, 10, -4 },
              { 27678, 10, -4 },
              { 4796, 10, -4 },
              { 12476, 10, -4 },
              { -6127, 10, -4 },
              { 7371, 10, -4 },
              { -3712, 10, -4 },
              { 9413, 10, -4 },
              { 15521, 10, -4 },
              { 27295, 10, -4 },
              { 18925, 10, -4 },
              { 19741, 10, -4 },
              { -4809, 10, -4 },
              { -19381, 10, -4 },
              { -3939, 10, -4 },
              { -14576, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032A435E00000005"
              },
              {
                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 { 705054, 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 { 55998, 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 {
                  "10280341 67 18261662689482116861",
                  "10533779 1 18042394752424956813",
                  "10554248 39 18200032824534561047",
                  "10625338 131 18040437693834201437",
                  "11007060 377 18412270553669625859",
                  "11386260 185 17703522047523689100",
                  "11456790 92 17240766211721399872",
                  "11476731 118 18411418406199053561",
                  "11497681 19 10592041375506986618",
                  "11621639 208 9870879408843122468",
                  "125118 31 18186805777124551374",
                  "13560911 23 17095532850479604875",
                  "13782708 43 11023822843214612659",
                  "14211702 104 8935005858147969298",
                  "14268113 111 18261101959368067533",
                  "14400156 413 17917992798533237944",
                  "14598715 104 18410290332863926097",
                  "15289351 153 18202001002620207912",
                  "15400415 2 18334304145352927163",
                  "16994733 274 18259703397850960819",
                  "17686467 74 18335144237551970987",
                  "195137 95 18409442596561591896",
                  "20511986 3 18410012139116038107",
                  "20691028 202 18334296478508431023",
                  "21150785 3 15554452920028755546",
                  "21223535 225 18341325682256791493",
                  "21424621 283 18186524293648071043",
                  "21585481 151 8142093077895072165",
                  "21792934 111 18186512194877899250",
                  "21792965 106 18190738640049842537",
                  "21814621 53 17967824820617604915",
                  "22033318 11 16805328807584642332",
                  "23522609 53 16299535922709745150",
                  "23569943 247 9725431582793689364",
                  "23576562 1 18200027477737231037",
                  "2748736 6 18334857191316608335",
                  "3504750 166 11530483342344813995",
                  "3918712 181 18341044130113724465",
                  "393628 179 18410285918007252201",
                  "393628 194 18189906327618608045",
                  "397638 5 18408876335319988056",
                  "3991529 202 15358799120617327545",
                  "4169191 19 18273218595022105305",
                  "445580 167 16702306771179423266",
                  "44880568 143 17203059477932318801",
                  "57366028 249 17845931970352891457",
                  "5937810 71 17917717864559506609",
                  "6289498 60 18260547844320083704",
                  "6328613 192 18187089434219052487",
                  "636775 8 9295296066754133248",
                  "9896288 288 10809606110004711719",
                  "999808 66 7997973466461668843"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64751, 10, -2 },
                  { 2986, 10, -2 },
                  { 383, 10, -2 },
                  { 169, 10, -2 },
                  { 948, 10, -2 },
                  { 159, 10, -2 },
                  { 38, 10, -2 },
                  { 2821, 10, -2 },
                  { 161, 10, -2 },
                  { 255, 10, -2 },
                  { -49, 10, -2 },
                  { -228, 10, -2 },
                  { 73, 10, -2 },
                  { 404, 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 { 138712, 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 { 3611, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              41,
              100,
              10,
              106,
              143,
              9,
              31,
              155,
              42,
              49,
              110,
              157,
              47,
              140,
              45,
              43,
              68,
              87,
              93,
              119,
              17,
              63,
              136,
              74,
              129,
              146,
              8,
              34,
              66,
              151,
              21,
              137,
              149,
              115,
              37,
              102,
              91,
              104,
              120,
              19,
              70,
              112,
              142,
              2,
              57,
              150,
              158,
              99,
              56,
              62,
              90,
              50,
              61,
              65,
              36,
              107,
              83,
              105,
              67,
              139,
              145,
              127,
              44,
              125,
              92,
              126,
              101,
              122,
              26,
              22,
              98,
              153,
              81,
              95,
              123,
              86,
              1,
              109,
              132,
              14,
              141,
              40,
              144,
              108,
              23,
              159,
              135,
              76,
              73,
              16,
              48,
              29,
              133,
              33,
              24,
              18,
              130,
              147,
              138,
              52,
              89,
              154,
              51,
              12,
              152,
              39,
              55,
              96,
              28,
              114,
              15,
              148,
              54,
              59,
              88,
              6,
              25,
              30,
              46,
              79,
              116,
              124,
              11,
              156,
              7,
              121,
              111,
              77,
              38,
              32,
              118,
              69,
              134,
              117,
              84,
              72,
              85,
              4,
              113,
              128,
              53,
              13,
              80,
              78,
              97,
              131,
              20,
              103,
              27,
              58,
              75,
              71,
              3,
              35,
              94,
              82,
              60,
              64
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 1.5",
          "10 0.36",
          "11 0.36",
          "15 -0.02",
          "16 -0.15",
          "17 -0.01",
          "18 -0.15",
          "19 0.05",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 -0.14",
          "26 0.44",
          "27 0.08",
          "28 -0.15",
          "29 0.54",
          "3 -0.65",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "33 0.56",
          "4 -0.65",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "52 0.15",
          "53 0.37",
          "54 0.15",
          "55 0.15",
          "6 -0.36",
          "7 -0.57",
          "8 -0.85",
          "9 -0.73"
        }
      },
      {
        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 { 88, 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 {
          "11",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 2 15 16 17 18 rings",
          "5 5 6 27 30 33 rings",
          "6 19 20 21 22 23 24 rings",
          "6 25 27 28 30 31 32 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 2
    }
  }
}