PC-Compounds ::= {
  {
    id {
      id cid 52587530
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        9,
        4,
        9,
        31,
        9,
        10,
        32,
        5,
        6,
        22,
        7,
        23,
        24,
        8,
        25,
        26,
        8,
        27,
        28,
        29,
        30,
        11,
        12,
        14,
        33,
        15,
        34,
        14,
        15,
        16,
        35,
        36,
        17,
        18,
        19,
        37,
        20,
        38,
        21,
        39,
        21,
        40,
        41
      },
      order {
        double,
        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,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -23157, 10, -4 },
              { -38066, 10, -4 },
              { -15576, 10, -4 },
              { -5008, 10, -3 },
              { -61446, 10, -4 },
              { -55777, 10, -4 },
              { -67663, 10, -4 },
              { -63665, 10, -4 },
              { -25225, 10, -4 },
              { -152, 10, -3 },
              { 6643, 10, -4 },
              { 4177, 10, -4 },
              { 26201, 10, -4 },
              { 20504, 10, -4 },
              { 18037, 10, -4 },
              { 40576, 10, -4 },
              { 46957, 10, -4 },
              { 48055, 10, -4 },
              { 60817, 10, -4 },
              { 61914, 10, -4 },
              { 68296, 10, -4 },
              { -47771, 10, -4 },
              { -6894, 10, -3 },
              { -58171, 10, -4 },
              { -48134, 10, -4 },
              { -6265, 10, -3 },
              { -63798, 10, -4 },
              { -7854, 10, -3 },
              { -72383, 10, -4 },
              { -57382, 10, -4 },
              { -38966, 10, -4 },
              { -18986, 10, -4 },
              { 2329, 10, -4 },
              { -147, 10, -3 },
              { 26724, 10, -4 },
              { 22328, 10, -4 },
              { 41278, 10, -4 },
              { 43239, 10, -4 },
              { 65787, 10, -4 },
              { 67739, 10, -4 },
              { 79087, 10, -4 }
            },
            y {
              { 15647, 10, -4 },
              { -196, 10, -3 },
              { -6355, 10, -4 },
              { 587, 10, -3 },
              { -2277, 10, -4 },
              { 10112, 10, -4 },
              { -9753, 10, -4 },
              { -203, 10, -3 },
              { 3616, 10, -4 },
              { -4844, 10, -4 },
              { -16019, 10, -4 },
              { 7821, 10, -4 },
              { -186, 10, -3 },
              { -14527, 10, -4 },
              { 9313, 10, -4 },
              { -298, 10, -4 },
              { 193, 10, -3 },
              { -102, 10, -3 },
              { 3436, 10, -4 },
              { 485, 10, -4 },
              { 2714, 10, -4 },
              { 14603, 10, -4 },
              { 4487, 10, -4 },
              { -9102, 10, -4 },
              { 13149, 10, -4 },
              { 18549, 10, -4 },
              { -19996, 10, -4 },
              { -10421, 10, -4 },
              { 947, 10, -4 },
              { -8351, 10, -4 },
              { -11905, 10, -4 },
              { -15882, 10, -4 },
              { -25944, 10, -4 },
              { 16932, 10, -4 },
              { -23341, 10, -4 },
              { 19255, 10, -4 },
              { 2521, 10, -4 },
              { -2751, 10, -4 },
              { 5171, 10, -4 },
              { -78, 10, -4 },
              { 3886, 10, -4 }
            },
            z {
              { -4449, 10, -4 },
              { -2947, 10, -4 },
              { -1366, 10, -4 },
              { -4474, 10, -4 },
              { -10532, 10, -4 },
              { 9002, 10, -4 },
              { 1252, 10, -4 },
              { 13827, 10, -4 },
              { -3049, 10, -4 },
              { -907, 10, -4 },
              { 845, 10, -4 },
              { -2207, 10, -4 },
              { -3, 10, -4 },
              { 1298, 10, -4 },
              { -1755, 10, -4 },
              { 46, 10, -3 },
              { 12663, 10, -4 },
              { -11291, 10, -4 },
              { 13113, 10, -4 },
              { -10841, 10, -4 },
              { 1361, 10, -4 },
              { -10667, 10, -4 },
              { -14826, 10, -4 },
              { -18439, 10, -4 },
              { 16226, 10, -4 },
              { 7617, 10, -4 },
              { 1781, 10, -4 },
              { 197, 10, -4 },
              { 19738, 10, -4 },
              { 2021, 10, -3 },
              { -1099, 10, -4 },
              { -352, 10, -4 },
              { 1871, 10, -4 },
              { -3588, 10, -4 },
              { 267, 10, -3 },
              { -2784, 10, -4 },
              { 21918, 10, -4 },
              { -20887, 10, -4 },
              { 22613, 10, -4 },
              { -19991, 10, -4 },
              { 1711, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "03226C0A00000001"
              },
              {
                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 { 582812, 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 { 30499, 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 18187080689496884960",
                  "10299344 5 14692569931580964429",
                  "106641 1 16950286238831320672",
                  "11315181 36 15936412248065801917",
                  "11646440 116 18272656757164974816",
                  "11719270 70 17967525753396813946",
                  "11724838 91 17313106380205331742",
                  "11963148 33 17967808375008993419",
                  "12091667 2 18114179736012796333",
                  "12166972 35 17989208157114330472",
                  "12236239 1 16558750113577767139",
                  "12516196 113 18273495675857316593",
                  "12730499 353 17988927752074852678",
                  "12916748 109 18413389817846577680",
                  "13073987 5 18338797797381358768",
                  "13167372 99 15482678961182847946",
                  "13533116 47 17917431969945520118",
                  "1420 363 18412265038609564775",
                  "14251764 18 17749108907037130172",
                  "14251764 46 18410573989446418439",
                  "14849402 71 18059010725707734488",
                  "14933364 13 16702584930446675401",
                  "15716309 27 16660364788216112003",
                  "18006028 8 11097854094773075294",
                  "18222031 100 8790885203238420734",
                  "19489759 90 14851603268116924333",
                  "20157964 124 16271926035074599352",
                  "21267235 1 18410580582253054877",
                  "21521721 280 17704070728994067554",
                  "220451 1 17846497028090931735",
                  "22224240 67 18334290989677402754",
                  "22956985 138 17608639523811521442",
                  "23035841 295 17561081397374279871",
                  "23198884 109 16630528432031790963",
                  "23402539 116 12612753519463439639",
                  "23536379 177 15913330186581966222",
                  "23559900 14 8502073150791216383",
                  "23569943 247 17842854221989624030",
                  "29717793 49 13614527363960301760",
                  "34797466 226 17203610406667520668",
                  "3545911 37 18413388734934641926",
                  "4073 2 17489019474595120678",
                  "4325135 7 18113900468464861079",
                  "4340502 62 16298104276970718026",
                  "4463277 17 16128656349053141297",
                  "465052 167 17240202127774961802",
                  "5104073 3 18191866721730850537",
                  "559249 180 8718819882533540193",
                  "5758199 1 18343586239509046339",
                  "59682541 35 18335421313194676337",
                  "59755656 215 18343305851217278782",
                  "59755656 520 15626218018583648109",
                  "7495541 125 16878230839268571149"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 41634, 10, -2 },
                  { 2046, 10, -2 },
                  { 116, 10, -2 },
                  { 111, 10, -2 },
                  { 931, 10, -2 },
                  { 12, 10, -2 },
                  { 13, 10, -2 },
                  { -123, 10, -2 },
                  { 195, 10, -2 },
                  { 47, 10, -2 },
                  { 6, 10, -2 },
                  { -25, 10, -2 },
                  { -8, 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 { 893258, 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 { 2309, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.04.04"
            },
            value ivec {
              1,
              10,
              7,
              6,
              4,
              9,
              3,
              8,
              5,
              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 {
          "26",
          "1 -0.57",
          "10 0.12",
          "11 -0.15",
          "12 -0.15",
          "14 -0.15",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.73",
          "20 -0.15",
          "21 -0.15",
          "3 -0.55",
          "31 0.37",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.3",
          "40 0.15",
          "41 0.15",
          "9 0.69"
        }
      },
      {
        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 { 6, 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 2 donor",
          "1 3 donor",
          "5 4 5 6 7 8 rings",
          "6 10 11 12 13 14 15 rings",
          "6 16 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}