PC-Compounds ::= {
  {
    id {
      id cid 72676378
    },
    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,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        19,
        22,
        65,
        28,
        32,
        36,
        10,
        14,
        19,
        16,
        17,
        28,
        15,
        21,
        49,
        28,
        33,
        66,
        10,
        11,
        12,
        13,
        37,
        38,
        15,
        18,
        16,
        39,
        40,
        17,
        41,
        42,
        15,
        22,
        43,
        44,
        45,
        46,
        47,
        21,
        25,
        20,
        23,
        24,
        48,
        30,
        50,
        51,
        26,
        52,
        53,
        27,
        54,
        55,
        31,
        56,
        29,
        57,
        58,
        29,
        59,
        60,
        61,
        62,
        32,
        63,
        32,
        64,
        34,
        35,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 15,
        bottom 22,
        below 43,
        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,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { -23176, 10, -4 },
              { -38695, 10, -4 },
              { 40741, 10, -4 },
              { 1543, 10, -3 },
              { -19654, 10, -4 },
              { 27115, 10, -4 },
              { -15327, 10, -4 },
              { 5063, 10, -3 },
              { 4948, 10, -4 },
              { -5946, 10, -4 },
              { -264, 10, -4 },
              { 7564, 10, -4 },
              { 18038, 10, -4 },
              { -24698, 10, -4 },
              { -13583, 10, -4 },
              { 14933, 10, -4 },
              { 24729, 10, -4 },
              { 6189, 10, -4 },
              { -27207, 10, -4 },
              { -40972, 10, -4 },
              { -3459, 10, -4 },
              { -29861, 10, -4 },
              { -40218, 10, -4 },
              { -5019, 10, -3 },
              { 19214, 10, -4 },
              { -54097, 10, -4 },
              { -64061, 10, -4 },
              { 39565, 10, -4 },
              { -63304, 10, -4 },
              { -673, 10, -4 },
              { 22145, 10, -4 },
              { 1234, 10, -3 },
              { 64112, 10, -4 },
              { 72912, 10, -4 },
              { 69839, 10, -4 },
              { 4943, 10, -4 },
              { -6002, 10, -4 },
              { -3761, 10, -4 },
              { -1842, 10, -4 },
              { 13675, 10, -4 },
              { 25309, 10, -4 },
              { 16024, 10, -4 },
              { -32704, 10, -4 },
              { 17249, 10, -4 },
              { 872, 10, -3 },
              { 18317, 10, -4 },
              { 33793, 10, -4 },
              { -45447, 10, -4 },
              { -24106, 10, -4 },
              { -35513, 10, -4 },
              { -21767, 10, -4 },
              { -35243, 10, -4 },
              { -34083, 10, -4 },
              { -51081, 10, -4 },
              { -46016, 10, -4 },
              { 27045, 10, -4 },
              { -58517, 10, -4 },
              { -53248, 10, -4 },
              { -70195, 10, -4 },
              { -69053, 10, -4 },
              { -73343, 10, -4 },
              { -59639, 10, -4 },
              { -8773, 10, -4 },
              { 32216, 10, -4 },
              { -41916, 10, -4 },
              { 49755, 10, -4 },
              { 63794, 10, -4 },
              { 73587, 10, -4 },
              { 83055, 10, -4 },
              { 68813, 10, -4 },
              { 79985, 10, -4 },
              { 63677, 10, -4 },
              { 70226, 10, -4 },
              { 9171, 10, -4 },
              { -316, 10, -3 },
              { 1343, 10, -4 }
            },
            y {
              { 32248, 10, -4 },
              { -17222, 10, -4 },
              { 28273, 10, -4 },
              { -61752, 10, -4 },
              { 1001, 10, -3 },
              { 22412, 10, -4 },
              { -26626, 10, -4 },
              { 2347, 10, -3 },
              { 4136, 10, -4 },
              { 12635, 10, -4 },
              { -10122, 10, -4 },
              { 9991, 10, -4 },
              { 4708, 10, -4 },
              { -3864, 10, -4 },
              { -13222, 10, -4 },
              { 23403, 10, -4 },
              { 18449, 10, -4 },
              { -22274, 10, -4 },
              { 20612, 10, -4 },
              { 17316, 10, -4 },
              { -32402, 10, -4 },
              { -6169, 10, -4 },
              { 13069, 10, -4 },
              { 29372, 10, -4 },
              { -25762, 10, -4 },
              { 1052, 10, -3 },
              { 26775, 10, -4 },
              { 24966, 10, -4 },
              { 22542, 10, -4 },
              { -45733, 10, -4 },
              { -3905, 10, -3 },
              { -48887, 10, -4 },
              { 25681, 10, -4 },
              { 31029, 10, -4 },
              { 1284, 10, -3 },
              { -7137, 10, -3 },
              { 10148, 10, -4 },
              { 23328, 10, -4 },
              { 11074, 10, -4 },
              { 2911, 10, -4 },
              { -2574, 10, -4 },
              { 1906, 10, -4 },
              { -5885, 10, -4 },
              { 26379, 10, -4 },
              { 31344, 10, -4 },
              { 26097, 10, -4 },
              { 18221, 10, -4 },
              { 9333, 10, -4 },
              { -31548, 10, -4 },
              { 2521, 10, -4 },
              { -8158, 10, -4 },
              { 20894, 10, -4 },
              { 4066, 10, -4 },
              { 31819, 10, -4 },
              { 38272, 10, -4 },
              { -1829, 10, -3 },
              { 1726, 10, -4 },
              { 8196, 10, -4 },
              { 3581, 10, -3 },
              { 18928, 10, -4 },
              { 20116, 10, -4 },
              { 30936, 10, -4 },
              { -52893, 10, -4 },
              { -41616, 10, -4 },
              { -1848, 10, -3 },
              { 19347, 10, -4 },
              { 33231, 10, -4 },
              { 23882, 10, -4 },
              { 33054, 10, -4 },
              { 40355, 10, -4 },
              { 14449, 10, -4 },
              { 9218, 10, -4 },
              { 4877, 10, -4 },
              { -8105, 10, -3 },
              { -69209, 10, -4 },
              { -72414, 10, -4 }
            },
            z {
              { 276, 10, -3 },
              { 24316, 10, -4 },
              { -17776, 10, -4 },
              { -9429, 10, -4 },
              { 8648, 10, -4 },
              { 47, 10, -4 },
              { 4887, 10, -4 },
              { 2344, 10, -4 },
              { 6006, 10, -4 },
              { 13489, 10, -4 },
              { 4704, 10, -4 },
              { -8173, 10, -4 },
              { 14405, 10, -4 },
              { 10301, 10, -4 },
              { 6831, 10, -4 },
              { -7996, 10, -4 },
              { 13979, 10, -4 },
              { 618, 10, -4 },
              { 3539, 10, -4 },
              { -1361, 10, -4 },
              { 1042, 10, -4 },
              { 24502, 10, -4 },
              { -16037, 10, -4 },
              { 521, 10, -4 },
              { -3592, 10, -4 },
              { -21858, 10, -4 },
              { -5301, 10, -4 },
              { -5928, 10, -4 },
              { -19945, 10, -4 },
              { -2214, 10, -4 },
              { -6891, 10, -4 },
              { -6161, 10, -4 },
              { -239, 10, -3 },
              { 884, 10, -3 },
              { -8249, 10, -4 },
              { -8478, 10, -4 },
              { 24186, 10, -4 },
              { 12904, 10, -4 },
              { -13717, 10, -4 },
              { -13936, 10, -4 },
              { 10689, 10, -4 },
              { 24823, 10, -4 },
              { 3145, 10, -4 },
              { -18273, 10, -4 },
              { -3725, 10, -4 },
              { 18503, 10, -4 },
              { 2001, 10, -3 },
              { 4628, 10, -4 },
              { 5829, 10, -4 },
              { 2804, 10, -3 },
              { 31613, 10, -4 },
              { -21924, 10, -4 },
              { -17224, 10, -4 },
              { 11179, 10, -4 },
              { -437, 10, -3 },
              { -4428, 10, -4 },
              { -17013, 10, -4 },
              { -32533, 10, -4 },
              { -4389, 10, -4 },
              { 516, 10, -4 },
              { -23606, 10, -4 },
              { -25982, 10, -4 },
              { -1575, 10, -4 },
              { -10086, 10, -4 },
              { 33403, 10, -4 },
              { 11524, 10, -4 },
              { -10337, 10, -4 },
              { 17119, 10, -4 },
              { 5247, 10, -4 },
              { 12869, 10, -4 },
              { -12039, 10, -4 },
              { -16551, 10, -4 },
              { -731, 10, -4 },
              { -11366, 10, -4 },
              { -15523, 10, -4 },
              { 1815, 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 "0454F41A00000001"
              },
              {
                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 { 840364, 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 { 71223, 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 {
                  "10258939 38 17896337967946346339",
                  "10290309 65 18340503239481508954",
                  "11763715 3 16964090851999283492",
                  "12597179 24 18260266339277919437",
                  "12660671 118 17752468881258842576",
                  "13540713 4 18115606854834746587",
                  "14068700 675 17269174074699809971",
                  "14866123 147 17695927891845187714",
                  "15230672 131 18410581704626778934",
                  "15297060 5 18413388760921295473",
                  "15324884 4 17606428483320955089",
                  "15439362 3 18265613174330311365",
                  "15775530 1 18261687973922453043",
                  "20554085 129 18201139010784049936",
                  "21033648 144 18040991817809248925",
                  "21033648 29 18270674393725178048",
                  "23522609 53 17487624027231679801",
                  "23559900 14 18119533137716502747",
                  "23569943 247 14115031589971220060",
                  "24771750 20 18336558126581996934",
                  "255183 313 17838645561601949451",
                  "3103668 31 17978220892258476279",
                  "4015057 19 17759256098008154403",
                  "4017518 198 18410859854887307382",
                  "4409770 3 18193836174573302003",
                  "44802255 64 18264215871276598348",
                  "4516262 110 18338792317922137029",
                  "45266715 3 18343305834237636340",
                  "46194498 28 18045768006553042149",
                  "504843 32 18261390117317787730",
                  "5080951 261 17630043999550650086",
                  "5085150 59 18338788013936527456",
                  "6058803 2 17842834418174568049",
                  "6669772 16 18412265008349628437",
                  "6691757 9 18271807990787843168",
                  "6898599 12 18120094133539646612",
                  "70251023 43 17980751650698650537",
                  "9961470 85 18342454855905087878",
                  "9981440 41 18408888464133818505"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69746, 10, -2 },
                  { 1338, 10, -2 },
                  { 826, 10, -2 },
                  { 173, 10, -2 },
                  { 472, 10, -2 },
                  { 191, 10, -1 },
                  { -28, 10, -2 },
                  { -2311, 10, -2 },
                  { 478, 10, -2 },
                  { 698, 10, -2 },
                  { 301, 10, -2 },
                  { -19, 10, -1 },
                  { -29, 10, -2 },
                  { 22, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1487102, 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 { 3844, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              67,
              22,
              73,
              19,
              27,
              28,
              32,
              66,
              56,
              40,
              45,
              35,
              49,
              31,
              62,
              39,
              20,
              59,
              83,
              47,
              71,
              52,
              68,
              23,
              33,
              37,
              43,
              11,
              72,
              53,
              3,
              46,
              64,
              10,
              82,
              5,
              78,
              69,
              65,
              29,
              34,
              79,
              30,
              80,
              77,
              61,
              42,
              21,
              81,
              58,
              76,
              18,
              55,
              70,
              16,
              7,
              63,
              8,
              48,
              14,
              74,
              9,
              50,
              4,
              12,
              60,
              54,
              57,
              25,
              26,
              44,
              75,
              17,
              6,
              41,
              2,
              24,
              15,
              36,
              13,
              51,
              38
            }
          }
        }
      }
    },
    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 0.3",
          "11 -0.18",
          "14 0.48",
          "15 -0.33",
          "16 0.3",
          "17 0.3",
          "19 0.57",
          "2 -0.68",
          "20 0.06",
          "21 -0.15",
          "22 0.28",
          "25 -0.15",
          "28 0.69",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 0.3",
          "36 0.28",
          "4 -0.36",
          "49 0.27",
          "5 -0.66",
          "56 0.15",
          "6 -0.66",
          "63 0.15",
          "64 0.15",
          "65 0.4",
          "66 0.37",
          "7 0.03",
          "8 -0.73",
          "9 0.18"
        }
      },
      {
        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 { 98, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "3 33 34 35 hydrophobe",
          "5 7 11 15 18 21 rings",
          "6 18 21 25 30 31 32 rings",
          "6 20 23 24 26 27 29 rings",
          "6 5 9 10 11 14 15 rings",
          "6 6 9 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 2
    }
  }
}