PC-Compounds ::= {
  {
    id {
      id cid 4845973
    },
    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,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        2,
        3,
        8,
        17,
        24,
        27,
        23,
        10,
        10,
        11,
        12,
        22,
        23,
        44,
        27,
        13,
        28,
        29,
        14,
        30,
        31,
        15,
        32,
        33,
        16,
        34,
        35,
        16,
        36,
        37,
        38,
        39,
        18,
        19,
        20,
        40,
        21,
        41,
        22,
        42,
        22,
        43,
        24,
        25,
        26,
        45,
        27,
        46
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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 {
              { 38356, 10, -4 },
              { 41949, 10, -4 },
              { 41182, 10, -4 },
              { -45129, 10, -4 },
              { -23612, 10, -4 },
              { -76911, 10, -4 },
              { -57856, 10, -4 },
              { 4471, 10, -3 },
              { -19693, 10, -4 },
              { -64575, 10, -4 },
              { 41255, 10, -4 },
              { 43445, 10, -4 },
              { 52866, 10, -4 },
              { 56961, 10, -4 },
              { 57612, 10, -4 },
              { 65394, 10, -4 },
              { 21077, 10, -4 },
              { 14822, 10, -4 },
              { 14057, 10, -4 },
              { 1171, 10, -4 },
              { 405, 10, -4 },
              { -6038, 10, -4 },
              { -2731, 10, -3 },
              { -41601, 10, -4 },
              { -51438, 10, -4 },
              { -62728, 10, -4 },
              { -58371, 10, -4 },
              { 39233, 10, -4 },
              { 32232, 10, -4 },
              { 36182, 10, -4 },
              { 39661, 10, -4 },
              { 61317, 10, -4 },
              { 49723, 10, -4 },
              { 55228, 10, -4 },
              { 6295, 10, -3 },
              { 6438, 10, -3 },
              { 49243, 10, -4 },
              { 71889, 10, -4 },
              { 72173, 10, -4 },
              { 2022, 10, -3 },
              { 18859, 10, -4 },
              { -2945, 10, -4 },
              { -5092, 10, -4 },
              { -24372, 10, -4 },
              { -51016, 10, -4 },
              { -72771, 10, -4 }
            },
            y {
              { -6898, 10, -4 },
              { -20914, 10, -4 },
              { 1199, 10, -4 },
              { 3361, 10, -4 },
              { -2263, 10, -3 },
              { 17945, 10, -4 },
              { 24718, 10, -4 },
              { 899, 10, -4 },
              { -2752, 10, -4 },
              { 16072, 10, -4 },
              { -5334, 10, -4 },
              { 15739, 10, -4 },
              { -4247, 10, -4 },
              { 22211, 10, -4 },
              { 1002, 10, -3 },
              { 16185, 10, -4 },
              { -5665, 10, -4 },
              { -15788, 10, -4 },
              { 5409, 10, -4 },
              { -14811, 10, -4 },
              { 6385, 10, -4 },
              { -3724, 10, -4 },
              { -12056, 10, -4 },
              { -8302, 10, -4 },
              { -14932, 10, -4 },
              { -6544, 10, -4 },
              { 4453, 10, -4 },
              { -16018, 10, -4 },
              { -769, 10, -4 },
              { 1884, 10, -3 },
              { 19707, 10, -4 },
              { -10222, 10, -4 },
              { -8818, 10, -4 },
              { 32827, 10, -4 },
              { 22003, 10, -4 },
              { 9508, 10, -4 },
              { 16426, 10, -4 },
              { 24119, 10, -4 },
              { 8662, 10, -4 },
              { -24533, 10, -4 },
              { 13389, 10, -4 },
              { -23102, 10, -4 },
              { 15079, 10, -4 },
              { 5595, 10, -4 },
              { -24493, 10, -4 },
              { -8353, 10, -4 }
            },
            z {
              { -14546, 10, -4 },
              { -14158, 10, -4 },
              { -26207, 10, -4 },
              { 209, 10, -4 },
              { 8842, 10, -4 },
              { 601, 10, -4 },
              { -7941, 10, -4 },
              { -679, 10, -4 },
              { -3096, 10, -4 },
              { -1577, 10, -4 },
              { 12426, 10, -4 },
              { -39, 10, -3 },
              { 22247, 10, -4 },
              { 2272, 10, -4 },
              { 25146, 10, -4 },
              { 13527, 10, -4 },
              { -11136, 10, -4 },
              { -4045, 10, -4 },
              { -15611, 10, -4 },
              { -1352, 10, -4 },
              { -12918, 10, -4 },
              { -5787, 10, -4 },
              { 386, 10, -3 },
              { 5545, 10, -4 },
              { 11643, 10, -4 },
              { 10072, 10, -4 },
              { 3052, 10, -4 },
              { 1117, 10, -3 },
              { 16649, 10, -4 },
              { 7212, 10, -4 },
              { -9856, 10, -4 },
              { 18599, 10, -4 },
              { 31713, 10, -4 },
              { 4452, 10, -4 },
              { -6926, 10, -4 },
              { 33771, 10, -4 },
              { 28148, 10, -4 },
              { 17441, 10, -4 },
              { 9295, 10, -4 },
              { -547, 10, -4 },
              { -21185, 10, -4 },
              { 4203, 10, -4 },
              { -16436, 10, -4 },
              { -6559, 10, -4 },
              { 16655, 10, -4 },
              { 13639, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0049F19500000001"
              },
              {
                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 { 546144, 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 { 55934, 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 18334859454289645705",
                  "10533779 1 16557037169611201968",
                  "10554248 39 16486979440461384893",
                  "10670039 82 13110702552900600330",
                  "10693767 8 12175083007722806996",
                  "11505856 67 16766461291182003108",
                  "11961588 58 14261346999001156054",
                  "12422481 6 16950837012294268183",
                  "12596602 18 18259983798885407176",
                  "12616971 3 15647330879035106722",
                  "12661589 4 9367344821533750652",
                  "12778500 126 18187075157916696128",
                  "12838862 33 18040708123326249437",
                  "13668630 136 11314297331267431096",
                  "13685833 64 13334730237408371520",
                  "13782708 43 12324243888563960873",
                  "13878862 14 17489579035824405380",
                  "14251764 30 11169917186637719053",
                  "14347424 109 18114172039304990096",
                  "14461889 52 18129384967554176418",
                  "14528608 73 14117802426915459370",
                  "14767858 380 13614519666888128065",
                  "14840074 17 15841552989737626889",
                  "15183329 4 17095246921421510383",
                  "15352257 5 12035737509234949449",
                  "15575132 122 15267072423726664329",
                  "16079462 125 18201719557043609805",
                  "18335252 114 16200152106462858832",
                  "20511986 3 18411414004031187119",
                  "20567600 234 18200593708465417298",
                  "21033648 29 18412267229406993067",
                  "21130935 74 18186803573796494299",
                  "21150785 3 14908176473880949253",
                  "21344244 181 11314031253221637648",
                  "21421861 104 16588022451005830286",
                  "21781051 124 9583514347666782445",
                  "21792934 111 17677042444108092053",
                  "21859007 373 18263640680144059901",
                  "220451 1 15575009380884702151",
                  "23081809 10 16515693268668491623",
                  "23522609 53 16154862075336310135",
                  "23559900 14 18261128352368589734",
                  "249057 25 14764079912904676574",
                  "2838139 119 16272214093550483514",
                  "3004659 81 17313397716079093662",
                  "312425 54 17385720313645725811",
                  "3472631 163 15338552860323339664",
                  "3663271 9 17385725845621819801",
                  "3680242 22 17095243609521631842",
                  "4072396 5 18040154011112301750",
                  "465052 167 12540690419140067682",
                  "504579 68 14189576325737183809",
                  "5104073 3 17458356281423946521",
                  "513202 73 14707197800096740095",
                  "5718773 13 12180938998173196888"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50934, 10, -2 },
                  { 2005, 10, -2 },
                  { 213, 10, -2 },
                  { 194, 10, -2 },
                  { 1954, 10, -2 },
                  { 51, 10, -2 },
                  { -16, 10, -2 },
                  { 1172, 10, -2 },
                  { -72, 10, -1 },
                  { 3, 10, -1 },
                  { 1, 10, -1 },
                  { -332, 10, -2 },
                  { -6, 10, -2 },
                  { 277, 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 { 1072884, 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 { 286, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              32,
              68,
              58,
              17,
              74,
              49,
              66,
              56,
              18,
              20,
              53,
              48,
              52,
              29,
              12,
              60,
              61,
              10,
              65,
              67,
              14,
              44,
              51,
              45,
              27,
              63,
              7,
              50,
              25,
              73,
              72,
              62,
              71,
              37,
              40,
              24,
              9,
              33,
              11,
              38,
              69,
              28,
              70,
              30,
              4,
              5,
              41,
              57,
              36,
              43,
              42,
              34,
              47,
              55,
              19,
              23,
              22,
              54,
              8,
              39,
              6,
              15,
              13,
              46,
              59,
              16,
              26,
              31,
              35,
              21,
              3,
              2,
              64
            }
          }
        }
      }
    },
    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 1.45",
          "10 0.96",
          "11 0.36",
          "12 0.36",
          "17 -0.01",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 0.12",
          "23 0.71",
          "24 0.05",
          "25 -0.15",
          "26 -0.15",
          "27 0.22",
          "3 -0.65",
          "4 -0.28",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "6 -0.52",
          "7 -0.52",
          "8 -0.85",
          "9 -0.55"
        }
      },
      {
        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 { 74, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 anion",
          "1 7 acceptor",
          "1 9 donor",
          "5 4 24 25 26 27 rings",
          "6 17 18 19 20 21 22 rings",
          "7 8 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 2
    }
  }
}