PC-Compounds ::= {
  {
    id {
      id cid 71055351
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        12,
        13,
        30,
        30,
        30,
        21,
        31,
        9,
        10,
        32,
        21,
        22,
        42,
        11,
        15,
        12,
        14,
        13,
        19,
        17,
        20,
        16,
        33,
        24,
        25,
        18,
        21,
        18,
        34,
        35,
        26,
        36,
        27,
        37,
        23,
        38,
        39,
        30,
        40,
        41,
        28,
        43,
        29,
        44,
        27,
        45,
        46,
        31,
        47,
        31,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 12195, 10, -4 },
              { -81032, 10, -4 },
              { -77789, 10, -4 },
              { -61657, 10, -4 },
              { -33424, 10, -4 },
              { 71918, 10, -4 },
              { 14022, 10, -4 },
              { -45379, 10, -4 },
              { 26575, 10, -4 },
              { 1345, 10, -4 },
              { 27989, 10, -4 },
              { -89, 10, -3 },
              { 22232, 10, -4 },
              { -9827, 10, -4 },
              { 37859, 10, -4 },
              { -22773, 10, -4 },
              { -13975, 10, -4 },
              { -24841, 10, -4 },
              { 35354, 10, -4 },
              { 24141, 10, -4 },
              { -34069, 10, -4 },
              { -57292, 10, -4 },
              { -67415, 10, -4 },
              { 50821, 10, -4 },
              { 37124, 10, -4 },
              { 37142, 10, -4 },
              { 3158, 10, -3 },
              { 62143, 10, -4 },
              { 48255, 10, -4 },
              { -7197, 10, -3 },
              { 61639, 10, -4 },
              { 13568, 10, -4 },
              { -8238, 10, -4 },
              { -15865, 10, -4 },
              { -34744, 10, -4 },
              { 39437, 10, -4 },
              { 1977, 10, -3 },
              { -54454, 10, -4 },
              { -61663, 10, -4 },
              { -76141, 10, -4 },
              { -63047, 10, -4 },
              { -45316, 10, -4 },
              { 52412, 10, -4 },
              { 27687, 10, -4 },
              { 42791, 10, -4 },
              { 32946, 10, -4 },
              { 71887, 10, -4 },
              { 47854, 10, -4 }
            },
            y {
              { -1769, 10, -3 },
              { 7832, 10, -4 },
              { -7902, 10, -4 },
              { -2175, 10, -4 },
              { 22158, 10, -4 },
              { 31024, 10, -4 },
              { 7487, 10, -4 },
              { 2293, 10, -4 },
              { 1724, 10, -4 },
              { 2056, 10, -4 },
              { -12889, 10, -4 },
              { -9249, 10, -4 },
              { -2244, 10, -3 },
              { 8252, 10, -4 },
              { 9016, 10, -4 },
              { 3458, 10, -4 },
              { -13965, 10, -4 },
              { -7665, 10, -4 },
              { -17439, 10, -4 },
              { -36131, 10, -4 },
              { 10107, 10, -4 },
              { 7381, 10, -4 },
              { 12871, 10, -4 },
              { 2574, 10, -4 },
              { 23364, 10, -4 },
              { -31073, 10, -4 },
              { -40414, 10, -4 },
              { 9683, 10, -4 },
              { 30763, 10, -4 },
              { 2605, 10, -4 },
              { 24383, 10, -4 },
              { 17215, 10, -4 },
              { 16923, 10, -4 },
              { -22561, 10, -4 },
              { -11566, 10, -4 },
              { -10482, 10, -4 },
              { -43615, 10, -4 },
              { 15238, 10, -4 },
              { -872, 10, -4 },
              { 1664, 10, -3 },
              { 2139, 10, -3 },
              { -763, 10, -3 },
              { -8111, 10, -4 },
              { 28532, 10, -4 },
              { -34374, 10, -4 },
              { -5103, 10, -3 },
              { 4948, 10, -4 },
              { 41455, 10, -4 }
            },
            z {
              { 19729, 10, -4 },
              { 12181, 10, -4 },
              { -256, 10, -3 },
              { 10914, 10, -4 },
              { -1048, 10, -3 },
              { 2923, 10, -4 },
              { -149, 10, -4 },
              { -101, 10, -2 },
              { -549, 10, -4 },
              { 2783, 10, -4 },
              { -2781, 10, -4 },
              { 10878, 10, -4 },
              { 5773, 10, -4 },
              { -3177, 10, -4 },
              { 311, 10, -4 },
              { -1168, 10, -4 },
              { 12909, 10, -4 },
              { 6877, 10, -4 },
              { -13893, 10, -4 },
              { 3363, 10, -4 },
              { -7464, 10, -4 },
              { -16511, 10, -4 },
              { -6525, 10, -4 },
              { -94, 10, -3 },
              { 249, 10, -3 },
              { -16273, 10, -4 },
              { -7614, 10, -4 },
              { -104, 10, -4 },
              { 3374, 10, -4 },
              { 3648, 10, -4 },
              { 2132, 10, -4 },
              { -2975, 10, -4 },
              { -9581, 10, -4 },
              { 19311, 10, -4 },
              { 9029, 10, -4 },
              { -21209, 10, -4 },
              { 9937, 10, -4 },
              { -23595, 10, -4 },
              { -22232, 10, -4 },
              { -11978, 10, -4 },
              { -1181, 10, -4 },
              { -8001, 10, -4 },
              { -1149, 10, -4 },
              { 3748, 10, -4 },
              { -24941, 10, -4 },
              { -9448, 10, -4 },
              { -492, 10, -4 },
              { 5104, 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 "043C37F700000001"
              },
              {
                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 { 1138116, 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 { 45687, 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 17458061611791264008",
                  "10050765 1 18267021644383091193",
                  "10411042 1 17907862808870350022",
                  "10595046 47 18272928311220801605",
                  "12730499 353 18408604755847661130",
                  "12788726 201 16988568966052047955",
                  "13150687 139 17988651822338297350",
                  "13383668 254 16844456114011380658",
                  "13533116 47 18202282464031676979",
                  "13540713 4 18188788213659265498",
                  "14150023 79 18334853910130880090",
                  "14202776 33 17059790923074940945",
                  "14415360 78 17985543601160992152",
                  "14461889 52 17894634781442705499",
                  "15183329 4 16774074056247513565",
                  "173720 79 15068623786222013795",
                  "17980427 23 17313945376301869166",
                  "18335252 98 18411140264643725155",
                  "18608769 82 18188208805880977025",
                  "20157964 124 18413670206112023620",
                  "220451 1 17561075913449901981",
                  "22149856 69 17968959496128835921",
                  "22182313 1 18041578982482128858",
                  "23081809 10 17346308268779145437",
                  "23516275 137 17345779441782761815",
                  "23522609 53 17560815312062099633",
                  "23569914 152 17040042380037899391",
                  "24771293 8 18113617911104027749",
                  "24771750 20 17754187684417247325",
                  "255183 451 17772482188124987270",
                  "2747138 104 17677349251308661169",
                  "34797466 226 18341331107006389735",
                  "394071 54 18408046212515355041",
                  "4073 2 18410295852229489795",
                  "4093350 32 18059860532505148487",
                  "4098825 35 18272654502507441601",
                  "4340502 62 18113897165017688674",
                  "44317340 157 18337670794169165725",
                  "46194498 28 18269552749903357630",
                  "5104073 3 17822847555934229377",
                  "5109719 28 18261679250174357496",
                  "513532 50 18041278756126648454",
                  "54076057 127 18342464737822904955",
                  "57527295 17 17829908537918992718",
                  "59755656 215 18259703402061479608",
                  "6327066 14 18266176322416509916",
                  "6669772 16 18407757032214581315",
                  "70251023 43 17915188914584847470"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59829, 10, -2 },
                  { 1916, 10, -2 },
                  { 384, 10, -2 },
                  { 133, 10, -2 },
                  { 3379, 10, -2 },
                  { 191, 10, -2 },
                  { 3, 10, -2 },
                  { -126, 10, -1 },
                  { -118, 10, -2 },
                  { -875, 10, -2 },
                  { -46, 10, -2 },
                  { 65, 10, -2 },
                  { 72, 10, -2 },
                  { 213, 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 { 1301859, 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 { 3272, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              28,
              20,
              15,
              12,
              2,
              18,
              22,
              25,
              29,
              31,
              27,
              17,
              7,
              14,
              5,
              13,
              6,
              8,
              32,
              26,
              9,
              10,
              3,
              16,
              4,
              30,
              11,
              19,
              24,
              21,
              23
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.2",
          "10 0.1",
          "11 0.03",
          "12 0.1",
          "13 0.1",
          "14 -0.15",
          "16 0.09",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 0.54",
          "22 0.3",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.14",
          "29 -0.14",
          "3 -0.34",
          "30 1.02",
          "31 0.54",
          "32 0.4",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.34",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.6",
          "8 -0.73",
          "9 0.07"
        }
      },
      {
        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 { 54, 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 {
          "9",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "6 10 12 14 16 17 18 rings",
          "6 11 13 19 20 26 27 rings",
          "6 15 24 25 28 29 31 rings",
          "7 1 7 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 8
    }
  }
}