PC-Compounds ::= {
  {
    id {
      id cid 59088061
    },
    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
      },
      element {
        s,
        f,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22
      },
      aid2 {
        16,
        23,
        15,
        16,
        39,
        16,
        17,
        42,
        6,
        7,
        8,
        9,
        10,
        11,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        13,
        33,
        14,
        34,
        13,
        14,
        15,
        35,
        36,
        37,
        38,
        18,
        40,
        41,
        19,
        20,
        21,
        43,
        22,
        44,
        23,
        45,
        23,
        46
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -14551, 10, -4 },
              { -76312, 10, -4 },
              { -13, 10, -3 },
              { -23625, 10, -4 },
              { 56168, 10, -4 },
              { 44735, 10, -4 },
              { 631, 10, -2 },
              { 50687, 10, -4 },
              { 67023, 10, -4 },
              { 37606, 10, -4 },
              { 41472, 10, -4 },
              { 23954, 10, -4 },
              { 27216, 10, -4 },
              { 31081, 10, -4 },
              { 12837, 10, -4 },
              { -12431, 10, -4 },
              { -23843, 10, -4 },
              { -37833, 10, -4 },
              { -44893, 10, -4 },
              { -43774, 10, -4 },
              { -57889, 10, -4 },
              { -56771, 10, -4 },
              { -63828, 10, -4 },
              { 67657, 10, -4 },
              { 56121, 10, -4 },
              { 71161, 10, -4 },
              { 42726, 10, -4 },
              { 46546, 10, -4 },
              { 58583, 10, -4 },
              { 63228, 10, -4 },
              { 70923, 10, -4 },
              { 75469, 10, -4 },
              { 39934, 10, -4 },
              { 46674, 10, -4 },
              { 21728, 10, -4 },
              { 28629, 10, -4 },
              { 13663, 10, -4 },
              { 13439, 10, -4 },
              { -216, 10, -4 },
              { -18762, 10, -4 },
              { -17972, 10, -4 },
              { -32582, 10, -4 },
              { -40379, 10, -4 },
              { -38384, 10, -4 },
              { -63391, 10, -4 },
              { -61402, 10, -4 }
            },
            y {
              { 40404, 10, -4 },
              { -19201, 10, -4 },
              { 17262, 10, -4 },
              { 15631, 10, -4 },
              { -15284, 10, -4 },
              { -5004, 10, -4 },
              { -16647, 10, -4 },
              { -29225, 10, -4 },
              { -11192, 10, -4 },
              { -2742, 10, -4 },
              { 2036, 10, -4 },
              { 13602, 10, -4 },
              { 656, 10, -3 },
              { 11339, 10, -4 },
              { 23544, 10, -4 },
              { 23732, 10, -4 },
              { 1139, 10, -4 },
              { -4286, 10, -4 },
              { -6454, 10, -4 },
              { -7157, 10, -4 },
              { -11494, 10, -4 },
              { -12198, 10, -4 },
              { -14367, 10, -4 },
              { -7211, 10, -4 },
              { -19976, 10, -4 },
              { -24078, 10, -4 },
              { -32312, 10, -4 },
              { -29467, 10, -4 },
              { -36819, 10, -4 },
              { -1106, 10, -3 },
              { -1182, 10, -4 },
              { -18179, 10, -4 },
              { -8091, 10, -4 },
              { 662, 10, -4 },
              { 8238, 10, -4 },
              { 1674, 10, -3 },
              { 29883, 10, -4 },
              { 3023, 10, -3 },
              { 7129, 10, -4 },
              { -2136, 10, -4 },
              { -2679, 10, -4 },
              { 20427, 10, -4 },
              { -4238, 10, -4 },
              { -5492, 10, -4 },
              { -13179, 10, -4 },
              { -1443, 10, -3 }
            },
            z {
              { -257, 10, -4 },
              { -1097, 10, -4 },
              { 564, 10, -4 },
              { 341, 10, -4 },
              { -241, 10, -4 },
              { -33, 10, -4 },
              { -13988, 10, -4 },
              { 3503, 10, -4 },
              { 9949, 10, -4 },
              { 11741, 10, -4 },
              { -11625, 10, -4 },
              { 334, 10, -4 },
              { 11925, 10, -4 },
              { -1144, 10, -3 },
              { 534, 10, -4 },
              { 238, 10, -4 },
              { 75, 10, -3 },
              { 256, 10, -4 },
              { 1209, 10, -3 },
              { -12034, 10, -4 },
              { 11635, 10, -4 },
              { -12489, 10, -4 },
              { -654, 10, -4 },
              { -17209, 10, -4 },
              { -21761, 10, -4 },
              { -13585, 10, -4 },
              { -3377, 10, -4 },
              { 13642, 10, -4 },
              { 3089, 10, -4 },
              { 20225, 10, -4 },
              { 7753, 10, -4 },
              { 9749, 10, -4 },
              { 20902, 10, -4 },
              { -21038, 10, -4 },
              { 21155, 10, -4 },
              { -20548, 10, -4 },
              { 9447, 10, -4 },
              { -8137, 10, -4 },
              { 963, 10, -4 },
              { 99, 10, -2 },
              { -7688, 10, -4 },
              { 147, 10, -4 },
              { 21725, 10, -4 },
              { -21323, 10, -4 },
              { 20846, 10, -4 },
              { -22055, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03859CBD00000001"
              },
              {
                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 { 60902, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 30485, 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 {
                  "10 15 12175622901937640471",
                  "10319926 262 15841008705848989905",
                  "10622 236 17897432896817838154",
                  "10753850 27 18411135853068571569",
                  "11211813 128 18343580721541875994",
                  "11796584 16 17909830938846134620",
                  "11809386 21 18189048699056427592",
                  "11991303 11 17898287196194827389",
                  "12166972 35 17894633677382876935",
                  "12422481 6 17346601854782857575",
                  "12592606 108 18411136974920432811",
                  "12596602 18 16988842761648812978",
                  "12633257 1 16343411882417542532",
                  "12760667 363 18409730660276402409",
                  "13533116 47 18272368736605246985",
                  "1361 87 17822305616491133691",
                  "13673619 4 18202282498476052040",
                  "13911852 28 18411699907129339641",
                  "13955234 65 18127126605167704392",
                  "14123256 34 18411141337509920799",
                  "14216079 64 18412543215426191823",
                  "14251751 18 18271805683830988672",
                  "14251764 30 18409449215296007947",
                  "14257110 125 9079116665457682677",
                  "14347332 77 18336547123012875628",
                  "14347424 109 17988925617470987969",
                  "14565420 104 17200780379871120112",
                  "14866123 147 18338803295799945185",
                  "14931854 50 17676767591396445834",
                  "15183329 4 16370718223649421173",
                  "15188451 53 17418370316328861517",
                  "15519825 34 15266761322223834151",
                  "17134984 74 17385722517465459338",
                  "1813 80 18270690869514799181",
                  "193927 3 18407761434492360048",
                  "20028762 73 18272652350692449118",
                  "20691028 202 8935000373728518031",
                  "21365058 113 17386289913147947173",
                  "21401589 2 10303809908623316877",
                  "21585482 111 9870934371291592227",
                  "21585483 132 18127671933308459191",
                  "21682296 61 18409451423384042803",
                  "21774942 28 13045931392497487158",
                  "22061861 79 17895192238138404815",
                  "23522609 53 18052293727490286736",
                  "23622692 118 18408041788836378644",
                  "270888 7 9079110060003475886",
                  "2838139 119 9583526382032543128",
                  "3004659 81 17894344497018760160",
                  "3014063 24 18202277031114500975",
                  "312425 54 17203612596684324659",
                  "3472631 163 8646764504249831152",
                  "34797466 226 16443628029678201133",
                  "351380 3 18411138056365695299",
                  "439807 62 18260268534058903287",
                  "44062 13 18264487299945346269",
                  "46194498 28 17240762930128847324",
                  "465052 167 18341336685899674101",
                  "5104073 3 18060419092965811064",
                  "543368 44 11169907295766087639",
                  "559249 180 18341895174147179945",
                  "56633871 153 18202280342597739319",
                  "59682541 52 14707198899592290368",
                  "6327066 14 9295287240132278497",
                  "6431902 208 18408884001631168474",
                  "6712543 237 15698000730277337679",
                  "77188 2 18411136982814983613",
                  "7808743 9 9295277335869290996",
                  "7970288 3 18410854390929796615"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45994, 10, -2 },
                  { 1981, 10, -2 },
                  { 337, 10, -2 },
                  { 125, 10, -2 },
                  { 86, 10, -1 },
                  { 29, 10, -1 },
                  { 8, 10, -2 },
                  { -2042, 10, -2 },
                  { 69, 10, -2 },
                  { 58, 10, -2 },
                  { 5, 10, -2 },
                  { -34, 10, -2 },
                  { -35, 10, -2 },
                  { -22, 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 { 947919, 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 { 2693, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              47,
              28,
              112,
              30,
              46,
              101,
              67,
              14,
              127,
              122,
              116,
              10,
              90,
              113,
              60,
              62,
              121,
              104,
              36,
              98,
              31,
              9,
              107,
              102,
              105,
              85,
              84,
              99,
              11,
              123,
              77,
              21,
              129,
              48,
              78,
              70,
              41,
              39,
              87,
              24,
              35,
              17,
              82,
              50,
              114,
              108,
              71,
              76,
              56,
              89,
              13,
              61,
              44,
              72,
              110,
              69,
              65,
              51,
              27,
              126,
              8,
              33,
              66,
              49,
              45,
              23,
              52,
              73,
              40,
              12,
              86,
              115,
              81,
              20,
              59,
              58,
              5,
              111,
              91,
              106,
              64,
              54,
              55,
              109,
              18,
              117,
              96,
              7,
              100,
              118,
              63,
              34,
              16,
              22,
              124,
              79,
              119,
              68,
              4,
              92,
              53,
              94,
              120,
              37,
              25,
              75,
              125,
              88,
              97,
              80,
              32,
              57,
              74,
              43,
              95,
              15,
              42,
              103,
              38,
              128,
              93,
              3,
              19,
              29,
              26,
              83,
              2
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.38",
          "10 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.44",
          "16 0.5",
          "17 0.44",
          "18 -0.14",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.19",
          "3 -0.73",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "39 0.37",
          "4 -0.73",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 0.14",
          "6 -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 { 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 {
          "6",
          "1 1 acceptor",
          "1 3 donor",
          "1 4 donor",
          "4 5 7 8 9 hydrophobe",
          "6 18 19 20 21 22 23 rings",
          "6 6 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 3
    }
  }
}