PC-Compounds ::= {
  {
    id {
      id cid 53245571
    },
    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
      },
      element {
        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,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        25,
        31,
        24,
        32,
        26,
        33,
        14,
        15,
        16,
        17,
        18,
        21,
        13,
        16,
        13,
        20,
        9,
        10,
        13,
        34,
        11,
        35,
        36,
        12,
        37,
        38,
        12,
        39,
        40,
        41,
        42,
        17,
        43,
        44,
        18,
        45,
        46,
        19,
        47,
        48,
        49,
        50,
        20,
        22,
        23,
        25,
        27,
        24,
        51,
        26,
        52,
        26,
        28,
        29,
        53,
        30,
        54,
        30,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          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
        },
        conformers {
          {
            x {
              { -48007, 10, -4 },
              { 19231, 10, -4 },
              { 46531, 10, -4 },
              { -2729, 10, -4 },
              { -30698, 10, -4 },
              { 15414, 10, -4 },
              { 37989, 10, -4 },
              { 34055, 10, -4 },
              { 2949, 10, -3 },
              { 30054, 10, -4 },
              { 33702, 10, -4 },
              { 31208, 10, -4 },
              { 28766, 10, -4 },
              { -9574, 10, -4 },
              { -10785, 10, -4 },
              { 11119, 10, -4 },
              { -22644, 10, -4 },
              { -23852, 10, -4 },
              { 19588, 10, -4 },
              { 33359, 10, -4 },
              { -44545, 10, -4 },
              { 14862, 10, -4 },
              { 42149, 10, -4 },
              { 2387, 10, -3 },
              { -53009, 10, -4 },
              { 37527, 10, -4 },
              { -49869, 10, -4 },
              { -668, 10, -2 },
              { -63659, 10, -4 },
              { -72125, 10, -4 },
              { -46594, 10, -4 },
              { 5072, 10, -4 },
              { 50903, 10, -4 },
              { 45038, 10, -4 },
              { 18607, 10, -4 },
              { 34118, 10, -4 },
              { 3645, 10, -3 },
              { 19729, 10, -4 },
              { 28192, 10, -4 },
              { 44379, 10, -4 },
              { 39359, 10, -4 },
              { 21945, 10, -4 },
              { -3265, 10, -4 },
              { -1162, 10, -3 },
              { -1291, 10, -3 },
              { -5281, 10, -4 },
              { -20422, 10, -4 },
              { -27997, 10, -4 },
              { -29907, 10, -4 },
              { -2167, 10, -3 },
              { 4143, 10, -4 },
              { 52881, 10, -4 },
              { -43583, 10, -4 },
              { -73456, 10, -4 },
              { -67807, 10, -4 },
              { -82861, 10, -4 },
              { -39814, 10, -4 },
              { -56348, 10, -4 },
              { -42351, 10, -4 },
              { 3181, 10, -4 },
              { 427, 10, -4 },
              { 568, 10, -4 },
              { 57974, 10, -4 },
              { 42443, 10, -4 },
              { 55983, 10, -4 }
            },
            y {
              { -17187, 10, -4 },
              { 44049, 10, -4 },
              { 3888, 10, -3 },
              { -1673, 10, -4 },
              { 1648, 10, -4 },
              { -16395, 10, -4 },
              { -7967, 10, -4 },
              { -31985, 10, -4 },
              { -41002, 10, -4 },
              { -40302, 10, -4 },
              { -54879, 10, -4 },
              { -54956, 10, -4 },
              { -17805, 10, -4 },
              { -571, 10, -4 },
              { -725, 10, -3 },
              { -3637, 10, -4 },
              { 7219, 10, -4 },
              { 543, 10, -4 },
              { 7411, 10, -4 },
              { 4655, 10, -4 },
              { 3622, 10, -4 },
              { 20648, 10, -4 },
              { 15458, 10, -4 },
              { 31252, 10, -4 },
              { -5833, 10, -4 },
              { 28651, 10, -4 },
              { 15176, 10, -4 },
              { -3736, 10, -4 },
              { 17274, 10, -4 },
              { 7818, 10, -4 },
              { -28554, 10, -4 },
              { 45817, 10, -4 },
              { 43608, 10, -4 },
              { -31487, 10, -4 },
              { -40576, 10, -4 },
              { -382, 10, -2 },
              { -38055, 10, -4 },
              { -38236, 10, -4 },
              { -62796, 10, -4 },
              { -5639, 10, -3 },
              { -60025, 10, -4 },
              { -60298, 10, -4 },
              { 4519, 10, -4 },
              { -10649, 10, -4 },
              { -17813, 10, -4 },
              { -6768, 10, -4 },
              { 17767, 10, -4 },
              { 6669, 10, -4 },
              { -4286, 10, -4 },
              { 10668, 10, -4 },
              { 2223, 10, -3 },
              { 13612, 10, -4 },
              { 22837, 10, -4 },
              { -11053, 10, -4 },
              { 26287, 10, -4 },
              { 9457, 10, -4 },
              { -26363, 10, -4 },
              { -31704, 10, -4 },
              { -36724, 10, -4 },
              { 56602, 10, -4 },
              { 41875, 10, -4 },
              { 4172, 10, -3 },
              { 51787, 10, -4 },
              { 47403, 10, -4 },
              { 35633, 10, -4 }
            },
            z {
              { -10377, 10, -4 },
              { 312, 10, -4 },
              { 569, 10, -4 },
              { 635, 10, -4 },
              { 1185, 10, -4 },
              { 933, 10, -4 },
              { 1007, 10, -4 },
              { 123, 10, -3 },
              { 12756, 10, -4 },
              { -11071, 10, -4 },
              { 8195, 10, -4 },
              { -6839, 10, -4 },
              { 1045, 10, -4 },
              { 1357, 10, -3 },
              { -10258, 10, -4 },
              { 765, 10, -4 },
              { 12083, 10, -4 },
              { -11748, 10, -4 },
              { 707, 10, -4 },
              { 836, 10, -4 },
              { 105, 10, -3 },
              { 53, 10, -3 },
              { 784, 10, -4 },
              { 481, 10, -4 },
              { -4735, 10, -4 },
              { 608, 10, -4 },
              { 6771, 10, -4 },
              { -48, 10, -2 },
              { 6706, 10, -4 },
              { 92, 10, -3 },
              { -1882, 10, -4 },
              { 191, 10, -4 },
              { -12157, 10, -4 },
              { 1514, 10, -4 },
              { 14068, 10, -4 },
              { 22272, 10, -4 },
              { -19677, 10, -4 },
              { -1415, 10, -3 },
              { 13355, 10, -4 },
              { 10189, 10, -4 },
              { -12109, 10, -4 },
              { -9229, 10, -4 },
              { 2096, 10, -3 },
              { 17404, 10, -4 },
              { -818, 10, -3 },
              { -19732, 10, -4 },
              { 10019, 10, -4 },
              { 21643, 10, -4 },
              { -19478, 10, -4 },
              { -15399, 10, -4 },
              { 364, 10, -4 },
              { 892, 10, -4 },
              { 1122, 10, -3 },
              { -9297, 10, -4 },
              { 11125, 10, -4 },
              { 86, 10, -3 },
              { 6427, 10, -4 },
              { 1956, 10, -4 },
              { -778, 10, -3 },
              { 84, 10, -4 },
              { 9295, 10, -4 },
              { -8916, 10, -4 },
              { -10528, 10, -4 },
              { -17975, 10, -4 },
              { -17671, 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 "032C768300000001"
              },
              {
                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 { 1536422, 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 { 56004, 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 {
                  "10411042 1 17977947887094345050",
                  "10554248 39 18341036421227183397",
                  "10595046 47 18341893030884620177",
                  "10721379 63 18340780256007411838",
                  "11062273 19 18409174320562486286",
                  "11136131 41 18335976519913121016",
                  "11505856 67 16816883824621229956",
                  "11763715 3 17760951549407219310",
                  "12107183 9 17982457001680854409",
                  "12633046 712 17827959193638433779",
                  "12788726 201 16963796728481406594",
                  "13248334 5 18410011010351827410",
                  "13533116 47 18337112259373792987",
                  "1361 2 18337951323889151953",
                  "13782708 43 17750802047913231675",
                  "13785724 45 17983019950975249854",
                  "14114211 80 18046922746675271124",
                  "14790565 3 17979353388870659718",
                  "15001296 14 18334570223235664131",
                  "15042514 8 17330273866966702536",
                  "15250474 111 18200578302967171687",
                  "15274700 232 16971680209678478903",
                  "15400415 2 18266456697095245341",
                  "15484559 13 18270688679318102060",
                  "15840311 113 18261960640486066333",
                  "16992752 21 17907305347816723894",
                  "16993427 108 17462828892958197442",
                  "1813 80 17983300326730469862",
                  "19301679 30 18048588232282261722",
                  "19319366 153 18128248076719631910",
                  "20505436 4 17988081217656077549",
                  "21033648 144 17969772176164398749",
                  "21033648 29 17980478181061718240",
                  "21344244 78 18198325283049588346",
                  "22033318 11 17769402451792099569",
                  "22311459 1 18409731725824054106",
                  "23559900 14 18412822461077720155",
                  "23845131 108 18119244210634085698",
                  "255183 451 18056202371505250774",
                  "3004659 81 17988926609286458591",
                  "3103668 31 17469607304480304197",
                  "4058900 60 18264496259388933196",
                  "4073 2 18262522614853676835",
                  "4144715 1 18260558805825098689",
                  "4516262 110 18337383955010969757",
                  "463206 1 18117282450036655531",
                  "5309563 4 17978509732845837622",
                  "57527306 92 15625639706070357778",
                  "6058803 2 18201440242778451089",
                  "613672 6 17761465038237983566",
                  "6695519 79 17911255114919649219",
                  "6697151 62 17975668633701621255",
                  "6700243 42 16980425802860025078",
                  "70251023 43 18192152590274605378",
                  "77188 2 18049442548558628702",
                  "7970288 3 17834392315576888891"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64159, 10, -2 },
                  { 1472, 10, -2 },
                  { 756, 10, -2 },
                  { 103, 10, -2 },
                  { 2751, 10, -2 },
                  { 292, 10, -2 },
                  { 0, 10, 0 },
                  { -45, 10, -2 },
                  { -8, 10, -1 },
                  { -1689, 10, -2 },
                  { -49, 10, -2 },
                  { 4, 10, -2 },
                  { 38, 10, -2 },
                  { -185, 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 { 1390623, 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 { 3525, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              57,
              83,
              65,
              66,
              16,
              84,
              35,
              3,
              54,
              76,
              49,
              59,
              77,
              68,
              55,
              72,
              40,
              64,
              89,
              15,
              60,
              43,
              53,
              79,
              62,
              70,
              38,
              32,
              81,
              31,
              82,
              51,
              18,
              34,
              61,
              23,
              39,
              42,
              67,
              90,
              47,
              5,
              74,
              86,
              45,
              88,
              63,
              71,
              37,
              29,
              27,
              91,
              46,
              56,
              85,
              58,
              75,
              19,
              69,
              17,
              20,
              52,
              36,
              4,
              22,
              7,
              48,
              73,
              6,
              41,
              80,
              44,
              12,
              87,
              11,
              33,
              28,
              25,
              10,
              26,
              9,
              78,
              50,
              8,
              30,
              2,
              24,
              13,
              14,
              21
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.36",
          "13 0.48",
          "14 0.37",
          "15 0.37",
          "16 0.41",
          "17 0.37",
          "18 0.37",
          "2 -0.36",
          "20 0.31",
          "21 0.1",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.08",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "4 -0.84",
          "5 -0.84",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.62",
          "7 -0.62",
          "8 0.14"
        }
      },
      {
        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 { 82, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "3 4 6 16 cation",
          "3 6 7 13 cation",
          "5 8 9 10 11 12 rings",
          "6 19 20 22 23 24 26 rings",
          "6 21 25 27 28 29 30 rings",
          "6 4 5 14 15 17 18 rings",
          "6 6 7 13 16 19 20 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 1
    }
  }
}