PC-Compounds ::= {
  {
    id {
      id cid 70225865
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        15,
        22,
        5,
        12,
        17,
        29,
        15,
        23,
        6,
        7,
        32,
        8,
        33,
        34,
        9,
        35,
        36,
        9,
        37,
        38,
        39,
        40,
        11,
        14,
        15,
        16,
        13,
        18,
        13,
        17,
        41,
        20,
        21,
        42,
        43,
        44,
        19,
        19,
        45,
        46,
        24,
        47,
        25,
        48,
        23,
        27,
        28,
        26,
        49,
        26,
        50,
        51,
        30,
        52,
        31,
        53,
        56,
        57,
        58,
        31,
        54,
        55
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 14,
        bottom 15,
        below 16,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 19777, 10, -4 },
              { -33112, 10, -4 },
              { -35601, 10, -4 },
              { 34431, 10, -4 },
              { -39663, 10, -4 },
              { -54665, 10, -4 },
              { -38362, 10, -4 },
              { -59315, 10, -4 },
              { -48688, 10, -4 },
              { 9372, 10, -4 },
              { -2532, 10, -4 },
              { -2351, 10, -3 },
              { -12382, 10, -4 },
              { 6508, 10, -4 },
              { 2205, 10, -3 },
              { 14255, 10, -4 },
              { -24785, 10, -4 },
              { -3808, 10, -4 },
              { -14936, 10, -4 },
              { -3051, 10, -4 },
              { 13554, 10, -4 },
              { 36822, 10, -4 },
              { 43021, 10, -4 },
              { -5566, 10, -4 },
              { 11041, 10, -4 },
              { 148, 10, -3 },
              { 44178, 10, -4 },
              { 57082, 10, -4 },
              { -36139, 10, -4 },
              { 58078, 10, -4 },
              { 64467, 10, -4 },
              { -35991, 10, -4 },
              { -59509, 10, -4 },
              { -57265, 10, -4 },
              { -28324, 10, -4 },
              { -40936, 10, -4 },
              { -60088, 10, -4 },
              { -69201, 10, -4 },
              { -52969, 10, -4 },
              { -4402, 10, -3 },
              { -11453, 10, -4 },
              { 19078, 10, -4 },
              { 2171, 10, -3 },
              { 5986, 10, -4 },
              { 3703, 10, -4 },
              { -15235, 10, -4 },
              { -8696, 10, -4 },
              { 21192, 10, -4 },
              { -13021, 10, -4 },
              { 16542, 10, -4 },
              { -476, 10, -4 },
              { 39257, 10, -4 },
              { 62174, 10, -4 },
              { 63959, 10, -4 },
              { 75287, 10, -4 },
              { -45395, 10, -4 },
              { -36736, 10, -4 },
              { -27877, 10, -4 }
            },
            y {
              { -7649, 10, -4 },
              { -714, 10, -3 },
              { -29961, 10, -4 },
              { -346, 10, -4 },
              { 5375, 10, -4 },
              { 3124, 10, -4 },
              { 13745, 10, -4 },
              { 1222, 10, -4 },
              { 7775, 10, -4 },
              { 3612, 10, -4 },
              { -5232, 10, -4 },
              { -10345, 10, -4 },
              { -2067, 10, -4 },
              { 18895, 10, -4 },
              { -1098, 10, -4 },
              { 3461, 10, -4 },
              { -21791, 10, -4 },
              { -16677, 10, -4 },
              { -24957, 10, -4 },
              { 25915, 10, -4 },
              { 25295, 10, -4 },
              { -9797, 10, -4 },
              { -5299, 10, -4 },
              { 39335, 10, -4 },
              { 38716, 10, -4 },
              { 45736, 10, -4 },
              { -15082, 10, -4 },
              { -6132, 10, -4 },
              { -41456, 10, -4 },
              { -15794, 10, -4 },
              { -11382, 10, -4 },
              { 10821, 10, -4 },
              { 12005, 10, -4 },
              { -5532, 10, -4 },
              { 13422, 10, -4 },
              { 24192, 10, -4 },
              { -9444, 10, -4 },
              { 5652, 10, -4 },
              { 15425, 10, -4 },
              { 206, 10, -4 },
              { 6594, 10, -4 },
              { -599, 10, -3 },
              { 11328, 10, -4 },
              { 5228, 10, -4 },
              { -19717, 10, -4 },
              { -33707, 10, -4 },
              { 21107, 10, -4 },
              { 20566, 10, -4 },
              { 44797, 10, -4 },
              { 43718, 10, -4 },
              { 56185, 10, -4 },
              { -18545, 10, -4 },
              { -2713, 10, -4 },
              { -19851, 10, -4 },
              { -12014, 10, -4 },
              { -46786, 10, -4 },
              { -38681, 10, -4 },
              { -4835, 10, -3 }
            },
            z {
              { -11237, 10, -4 },
              { -8915, 10, -4 },
              { 6828, 10, -4 },
              { 8692, 10, -4 },
              { -7262, 10, -4 },
              { -6171, 10, -4 },
              { -19898, 10, -4 },
              { -20602, 10, -4 },
              { -29426, 10, -4 },
              { 12729, 10, -4 },
              { 11157, 10, -4 },
              { 32, 10, -3 },
              { 1804, 10, -4 },
              { 9483, 10, -4 },
              { 4399, 10, -4 },
              { 27884, 10, -4 },
              { 819, 10, -3 },
              { 1903, 10, -3 },
              { 17546, 10, -4 },
              { 16825, 10, -4 },
              { -711, 10, -4 },
              { -12706, 10, -4 },
              { -1009, 10, -4 },
              { 13972, 10, -4 },
              { -3565, 10, -4 },
              { 3776, 10, -4 },
              { -23436, 10, -4 },
              { -43, 10, -4 },
              { 15256, 10, -4 },
              { -22223, 10, -4 },
              { -10686, 10, -4 },
              { 1524, 10, -4 },
              { -1942, 10, -4 },
              { 1, 10, -4 },
              { -2424, 10, -3 },
              { -17789, 10, -4 },
              { -23009, 10, -4 },
              { -22182, 10, -4 },
              { -35981, 10, -4 },
              { -35838, 10, -4 },
              { -4688, 10, -4 },
              { 30646, 10, -4 },
              { 2966, 10, -3 },
              { 34866, 10, -4 },
              { 26236, 10, -4 },
              { 23947, 10, -4 },
              { 24765, 10, -4 },
              { -674, 10, -3 },
              { 19676, 10, -4 },
              { -11483, 10, -4 },
              { 1555, 10, -4 },
              { -32473, 10, -4 },
              { 8923, 10, -4 },
              { -30413, 10, -4 },
              { -9922, 10, -4 },
              { 12844, 10, -4 },
              { 25835, 10, -4 },
              { 13209, 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 "042F8FC900000004"
              },
              {
                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 { 1139106, 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 { 45749, 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 {
                  "10165383 225 17967533424972606813",
                  "10815517 723 18058463006251468793",
                  "10930396 42 17984386782322110314",
                  "11115154 58 17631722791320823321",
                  "11445158 3 17769964546714958799",
                  "11488393 25 17617118218506928962",
                  "11513181 2 17833541676392445911",
                  "11578080 2 17532102768382899940",
                  "12293681 160 18187926140655013200",
                  "12293681 4 18411139112843358089",
                  "12623949 98 17619651493034463643",
                  "12788726 201 18265892454488433064",
                  "13149001 5 18335695091932974401",
                  "13540713 4 18119522382970551089",
                  "13544653 18 17417822729399780362",
                  "13673619 4 18117577321168973091",
                  "13690498 29 18115881865211241831",
                  "140371 6 18339656554965712092",
                  "14068700 675 15267050441641229735",
                  "14251757 5 18335425621057624781",
                  "14508225 48 18342742892895689536",
                  "14931854 50 18263350409549035373",
                  "15324884 4 18199737219046387658",
                  "15328829 1 17313934205303052544",
                  "15361156 5 17702402684076899316",
                  "15475509 8 18271810064808621241",
                  "15775530 1 17830181559703434227",
                  "15806764 133 18264771128901251755",
                  "15950262 2 15069460402943969285",
                  "16992727 255 17968934163351654964",
                  "17357779 13 18131635556502724768",
                  "17913733 40 10881391041373021076",
                  "1813 80 17914085159455367442",
                  "19958102 18 18116434730929235438",
                  "20465049 17 18333444349045039513",
                  "20600515 1 18119216619632626264",
                  "20642791 239 17894915126574582400",
                  "21285901 2 18059849515993363516",
                  "21304303 282 18047197341024065612",
                  "21401589 2 12035740863635529750",
                  "22224240 67 10953746590620234077",
                  "23536364 44 18337950074222818493",
                  "23559900 14 18338791329282001809",
                  "24180151 248 17681567162010483805",
                  "3027735 51 17842848724182876454",
                  "340366 18 18059561551284113255",
                  "437795 70 18129655301775734989",
                  "439807 62 15697132189712123479",
                  "46194498 28 18122064470575278839",
                  "5081480 168 18341059604791032201",
                  "5104073 3 11315460731213996726",
                  "563151 248 17130446583746975553",
                  "563151 40 17767980735490790425",
                  "5969126 39 18059292051029807268",
                  "613672 6 18343868814271899270",
                  "66674814 147 17418083317549981687",
                  "7399639 24 17257648349271570361"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6251, 10, -1 },
                  { 1212, 10, -2 },
                  { 452, 10, -2 },
                  { 26, 10, -1 },
                  { 477, 10, -2 },
                  { 373, 10, -2 },
                  { -64, 10, -2 },
                  { -742, 10, -2 },
                  { -1124, 10, -2 },
                  { -246, 10, -2 },
                  { 24, 10, -1 },
                  { -1, 10, 0 },
                  { -51, 10, -2 },
                  { 344, 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 { 1360593, 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 { 3432, 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 {
              4,
              7,
              200,
              111,
              30,
              21,
              1,
              133,
              106,
              114,
              75,
              170,
              115,
              90,
              67,
              181,
              183,
              28,
              144,
              125,
              143,
              36,
              122,
              59,
              3,
              20,
              43,
              16,
              126,
              73,
              65,
              83,
              160,
              194,
              53,
              37,
              171,
              173,
              137,
              116,
              61,
              104,
              23,
              159,
              195,
              44,
              149,
              162,
              120,
              24,
              66,
              166,
              154,
              135,
              132,
              19,
              117,
              98,
              60,
              112,
              146,
              186,
              31,
              2,
              204,
              180,
              163,
              62,
              97,
              39,
              202,
              10,
              80,
              40,
              187,
              124,
              167,
              148,
              151,
              118,
              26,
              129,
              119,
              199,
              196,
              201,
              17,
              141,
              130,
              169,
              105,
              128,
              192,
              121,
              138,
              189,
              108,
              89,
              33,
              165,
              175,
              72,
              91,
              155,
              68,
              157,
              203,
              11,
              8,
              79,
              25,
              182,
              191,
              99,
              158,
              5,
              71,
              94,
              107,
              50,
              102,
              92,
              127,
              145,
              95,
              168,
              55,
              193,
              172,
              63,
              22,
              29,
              131,
              164,
              179,
              142,
              57,
              58,
              176,
              69,
              178,
              52,
              190,
              48,
              134,
              32,
              74,
              14,
              77,
              12,
              56,
              88,
              153,
              64,
              103,
              150,
              156,
              35,
              45,
              87,
              27,
              100,
              13,
              123,
              184,
              147,
              86,
              152,
              15,
              38,
              205,
              161,
              78,
              82,
              46,
              110,
              41,
              136,
              34,
              18,
              109,
              96,
              113,
              140,
              84,
              51,
              85,
              188,
              76,
              81,
              49,
              174,
              177,
              197,
              54,
              42,
              6,
              47,
              93,
              198,
              70,
              139,
              185,
              101,
              9
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.08",
          "10 0.47",
          "11 -0.14",
          "12 0.08",
          "13 -0.15",
          "14 -0.14",
          "15 0.2",
          "17 0.08",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.04",
          "23 0.23",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "4 -0.57",
          "41 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.28",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15"
        }
      },
      {
        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 { 7, 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 {
          "9",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "5 1 4 15 22 23 rings",
          "5 5 6 7 8 9 rings",
          "6 11 12 13 17 18 19 rings",
          "6 14 20 21 24 25 26 rings",
          "6 22 23 27 28 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}