PC-Compounds ::= {
  {
    id {
      id cid 71925588
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        5,
        13,
        26,
        13,
        19,
        16,
        21,
        17,
        21,
        6,
        7,
        22,
        8,
        9,
        23,
        24,
        25,
        11,
        27,
        12,
        28,
        11,
        12,
        14,
        29,
        30,
        15,
        16,
        17,
        18,
        31,
        32,
        33,
        20,
        34,
        20,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 29475, 10, -4 },
              { 31747, 10, -4 },
              { -50536, 10, -4 },
              { -54131, 10, -4 },
              { 20506, 10, -4 },
              { 6604, 10, -4 },
              { 2161, 10, -3 },
              { -34, 10, -3 },
              { 545, 10, -4 },
              { -19403, 10, -4 },
              { -13342, 10, -4 },
              { -12458, 10, -4 },
              { 34879, 10, -4 },
              { -32894, 10, -4 },
              { 43267, 10, -4 },
              { -38009, 10, -4 },
              { -41493, 10, -4 },
              { 48796, 10, -4 },
              { 37309, 10, -4 },
              { 45809, 10, -4 },
              { -57943, 10, -4 },
              { 24166, 10, -4 },
              { 18876, 10, -4 },
              { 15055, 10, -4 },
              { 31893, 10, -4 },
              { 29622, 10, -4 },
              { 4202, 10, -4 },
              { 5837, 10, -4 },
              { -18479, 10, -4 },
              { -16724, 10, -4 },
              { 45576, 10, -4 },
              { -32204, 10, -4 },
              { -38781, 10, -4 },
              { 5542, 10, -3 },
              { 34663, 10, -4 },
              { 50003, 10, -4 },
              { -68048, 10, -4 }
            },
            y {
              { -11532, 10, -4 },
              { 6373, 10, -4 },
              { 11739, 10, -4 },
              { 6267, 10, -4 },
              { -18826, 10, -4 },
              { -13508, 10, -4 },
              { -33813, 10, -4 },
              { -14126, 10, -4 },
              { -7911, 10, -4 },
              { -3552, 10, -4 },
              { -9149, 10, -4 },
              { -2934, 10, -4 },
              { 754, 10, -4 },
              { 1609, 10, -4 },
              { 6579, 10, -4 },
              { 6869, 10, -4 },
              { 1564, 10, -4 },
              { 18971, 10, -4 },
              { 18417, 10, -4 },
              { 25071, 10, -4 },
              { 11138, 10, -4 },
              { -17845, 10, -4 },
              { -36031, 10, -4 },
              { -39683, 10, -4 },
              { -3731, 10, -3 },
              { -14314, 10, -4 },
              { -18455, 10, -4 },
              { -7308, 10, -4 },
              { -10031, 10, -4 },
              { 1555, 10, -4 },
              { 1777, 10, -4 },
              { 7702, 10, -4 },
              { -2515, 10, -4 },
              { 23867, 10, -4 },
              { 22747, 10, -4 },
              { 34729, 10, -4 },
              { 14982, 10, -4 }
            },
            z {
              { 5732, 10, -4 },
              { -9308, 10, -4 },
              { 13152, 10, -4 },
              { -1004, 10, -3 },
              { -3132, 10, -4 },
              { -2242, 10, -4 },
              { 53, 10, -4 },
              { 9841, 10, -4 },
              { -13491, 10, -4 },
              { -576, 10, -4 },
              { 10673, 10, -4 },
              { -12657, 10, -4 },
              { 2582, 10, -4 },
              { 289, 10, -4 },
              { 11946, 10, -4 },
              { 11975, 10, -4 },
              { -10504, 10, -4 },
              { 8912, 10, -4 },
              { -11908, 10, -4 },
              { -3221, 10, -4 },
              { 1922, 10, -4 },
              { -13446, 10, -4 },
              { 1043, 10, -3 },
              { -6474, 10, -4 },
              { -1412, 10, -4 },
              { 15495, 10, -4 },
              { 18713, 10, -4 },
              { -22964, 10, -4 },
              { 20208, 10, -4 },
              { -21586, 10, -4 },
              { 21401, 10, -4 },
              { 21108, 10, -4 },
              { -20189, 10, -4 },
              { 15987, 10, -4 },
              { -21498, 10, -4 },
              { -5797, 10, -4 },
              { 2581, 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 "04497F5400000001"
              },
              {
                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 { 722279, 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 { 40596, 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 {
                  "10319926 262 16153974756209180208",
                  "10498660 4 16988848310540434504",
                  "10554248 39 17344060763959539445",
                  "10730089 43 17530969111411432892",
                  "12363563 72 9439139658193565328",
                  "12403259 118 17970343935222045632",
                  "12403259 327 16370722664804107840",
                  "12633257 1 17168418372219804664",
                  "12670546 177 15626220242912508929",
                  "13631057 29 18126274475625211167",
                  "13675066 3 17313393288294644247",
                  "13955234 65 18336547092906472098",
                  "14170010 4 18341891841210704570",
                  "1420 369 11097847497634606808",
                  "14251764 30 12902086650080646600",
                  "14251764 38 18192710042828805757",
                  "14251764 75 17972328579391269500",
                  "14461889 52 18187933915115888651",
                  "14528608 73 17846494842189798549",
                  "14739800 52 17774706615657738850",
                  "14774955 27 18410854382149600700",
                  "14848178 5 11602823557408936473",
                  "15188451 53 14418136274827412705",
                  "15342168 16 18408886273737108790",
                  "15664445 248 14692558932170252586",
                  "17349148 13 12324242737349240393",
                  "17844677 252 18265900147070207125",
                  "1813 80 17627520328682610262",
                  "19377110 9 18340209687072423867",
                  "193927 3 8574437555522352628",
                  "19784866 140 12175627274077230375",
                  "19784866 34 18342736355743838498",
                  "20157964 124 18409162182731622439",
                  "20567600 234 17967536817680493181",
                  "20567600 9 18199766777275036252",
                  "20626108 58 10737280268803055294",
                  "20871999 31 14333139575749492795",
                  "21033648 29 17530962441437849061",
                  "21452121 103 18187921733796988366",
                  "21618674 25 18334856134221994538",
                  "22849339 104 15769198553820347941",
                  "22950370 63 9511190667476968262",
                  "23366157 5 16914271559618214663",
                  "23559900 14 17459203901298582902",
                  "23569914 152 10516649882336627993",
                  "268830 7 18269274561151335721",
                  "270888 7 18268146638310355752",
                  "2838139 119 18130785667952725592",
                  "3472631 163 17774436213260281864",
                  "34797466 226 14764050286551948449",
                  "351380 3 8070034375924607968",
                  "4259306 186 11167949056012334441",
                  "44062 13 10087107122780441923",
                  "465052 167 8430313571321923761",
                  "474 4 18410011048262383770",
                  "495365 180 18408608037255981486",
                  "4990 188 13614516338267602023",
                  "5104073 3 18187088338897053635",
                  "543368 44 18060697317073939929",
                  "56616090 284 13830139407305979510",
                  "573450 72 13262402142219797031",
                  "58807428 26 17240479234364075818",
                  "59682541 52 17059795364102753748",
                  "6034566 193 18118130396533092740",
                  "633830 44 18343867701390001598",
                  "7970288 3 8430052953118437344",
                  "8272917 22 18411983525078765134",
                  "960060 61 12031788084694374744"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 41225, 10, -2 },
                  { 1247, 10, -2 },
                  { 253, 10, -2 },
                  { 135, 10, -2 },
                  { 819, 10, -2 },
                  { 111, 10, -2 },
                  { -3, 10, -2 },
                  { -1009, 10, -2 },
                  { 134, 10, -2 },
                  { -366, 10, -2 },
                  { 2, 10, -2 },
                  { 29, 10, -2 },
                  { -22, 10, -2 },
                  { -45, 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 { 898042, 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 { 2193, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              11,
              41,
              42,
              29,
              62,
              74,
              60,
              40,
              10,
              13,
              33,
              37,
              58,
              46,
              44,
              35,
              50,
              21,
              52,
              53,
              48,
              5,
              57,
              16,
              66,
              69,
              75,
              26,
              22,
              12,
              9,
              56,
              18,
              76,
              51,
              28,
              39,
              45,
              27,
              47,
              70,
              65,
              63,
              2,
              64,
              72,
              54,
              23,
              61,
              3,
              43,
              17,
              55,
              67,
              68,
              38,
              24,
              19,
              6,
              4,
              36,
              31,
              8,
              20,
              73,
              34,
              32,
              14,
              25,
              49,
              7,
              71,
              59,
              77,
              15,
              30
            }
          }
        }
      }
    },
    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 -0.87",
          "11 -0.15",
          "12 -0.15",
          "13 0.41",
          "15 -0.15",
          "16 0.16",
          "17 0.16",
          "18 -0.15",
          "19 0.16",
          "2 -0.62",
          "20 -0.15",
          "21 0.47",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.62",
          "5 0.51",
          "6 -0.14",
          "8 -0.15",
          "9 -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 { 4, 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 {
          "8",
          "1 1 cation",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 3 4 21 cation",
          "6 2 13 15 18 19 20 rings",
          "6 3 4 14 16 17 21 rings",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}