PC-Compounds ::= {
  {
    id {
      id cid 67203741
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        s,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        16,
        17,
        11,
        12,
        8,
        9,
        10,
        13,
        20,
        41,
        15,
        20,
        20,
        21,
        21,
        51,
        52,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        16,
        18,
        17,
        19,
        21,
        23,
        42,
        43,
        22,
        44,
        45,
        24,
        25,
        46,
        47,
        48,
        26,
        49,
        27,
        50,
        28,
        53,
        28,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { -31172, 10, -4 },
              { 76288, 10, -4 },
              { 53814, 10, -4 },
              { 25022, 10, -4 },
              { 4817, 10, -4 },
              { 6623, 10, -4 },
              { -12099, 10, -4 },
              { 66437, 10, -4 },
              { 56453, 10, -4 },
              { 4664, 10, -3 },
              { 73802, 10, -4 },
              { 64046, 10, -4 },
              { 3197, 10, -3 },
              { -17883, 10, -4 },
              { -8443, 10, -4 },
              { -30569, 10, -4 },
              { -14377, 10, -4 },
              { -14382, 10, -4 },
              { -43003, 10, -4 },
              { 11455, 10, -4 },
              { -6539, 10, -4 },
              { -49395, 10, -4 },
              { -7333, 10, -4 },
              { -51972, 10, -4 },
              { -52683, 10, -4 },
              { -5784, 10, -3 },
              { -5855, 10, -3 },
              { -61128, 10, -4 },
              { 64498, 10, -4 },
              { 72789, 10, -4 },
              { 62417, 10, -4 },
              { 47187, 10, -4 },
              { 4701, 10, -3 },
              { 51282, 10, -4 },
              { 83482, 10, -4 },
              { 68154, 10, -4 },
              { 5806, 10, -3 },
              { 66547, 10, -4 },
              { 30865, 10, -4 },
              { 27433, 10, -4 },
              { 30159, 10, -4 },
              { -7796, 10, -4 },
              { -23187, 10, -4 },
              { -40827, 10, -4 },
              { -50586, 10, -4 },
              { 2023, 10, -4 },
              { -4962, 10, -4 },
              { -137, 10, -2 },
              { -49471, 10, -4 },
              { -50924, 10, -4 },
              { -21957, 10, -4 },
              { -6122, 10, -4 },
              { -5985, 10, -3 },
              { -61144, 10, -4 },
              { -65705, 10, -4 }
            },
            y {
              { 21741, 10, -4 },
              { -21804, 10, -4 },
              { -6177, 10, -4 },
              { 17238, 10, -4 },
              { 7746, 10, -4 },
              { 31266, 10, -4 },
              { 45948, 10, -4 },
              { -5777, 10, -4 },
              { -9336, 10, -4 },
              { 6496, 10, -4 },
              { -19054, 10, -4 },
              { -22535, 10, -4 },
              { 4656, 10, -4 },
              { -123, 10, -4 },
              { 9796, 10, -4 },
              { 5019, 10, -4 },
              { 22323, 10, -4 },
              { -14353, 10, -4 },
              { -1947, 10, -4 },
              { 18822, 10, -4 },
              { 33124, 10, -4 },
              { -10192, 10, -4 },
              { -1653, 10, -3 },
              { -23752, 10, -4 },
              { -4196, 10, -4 },
              { -31317, 10, -4 },
              { -1176, 10, -3 },
              { -2532, 10, -3 },
              { -4037, 10, -4 },
              { 2383, 10, -4 },
              { -1371, 10, -4 },
              { -1039, 10, -3 },
              { 999, 10, -3 },
              { 14402, 10, -4 },
              { -18554, 10, -4 },
              { -27349, 10, -4 },
              { -30947, 10, -4 },
              { -24602, 10, -4 },
              { 1159, 10, -4 },
              { -2838, 10, -4 },
              { 25527, 10, -4 },
              { -17855, 10, -4 },
              { -20828, 10, -4 },
              { -8382, 10, -4 },
              { 5123, 10, -4 },
              { -1087, 10, -3 },
              { -27133, 10, -4 },
              { -1338, 10, -3 },
              { -28561, 10, -4 },
              { 6367, 10, -4 },
              { 47479, 10, -4 },
              { 53594, 10, -4 },
              { -41874, 10, -4 },
              { -7086, 10, -4 },
              { -31207, 10, -4 }
            },
            z {
              { -5948, 10, -4 },
              { -2436, 10, -4 },
              { 537, 10, -3 },
              { 4271, 10, -4 },
              { -1779, 10, -4 },
              { 3639, 10, -4 },
              { 3043, 10, -4 },
              { 12886, 10, -4 },
              { -8737, 10, -4 },
              { 6596, 10, -4 },
              { 11355, 10, -4 },
              { -9752, 10, -4 },
              { 2931, 10, -4 },
              { -7996, 10, -4 },
              { -3982, 10, -4 },
              { -9422, 10, -4 },
              { -2473, 10, -4 },
              { -10355, 10, -4 },
              { -13427, 10, -4 },
              { 1927, 10, -4 },
              { 1413, 10, -4 },
              { -2374, 10, -4 },
              { -23751, 10, -4 },
              { -4386, 10, -4 },
              { 9782, 10, -4 },
              { 5759, 10, -4 },
              { 19928, 10, -4 },
              { 17917, 10, -4 },
              { 23532, 10, -4 },
              { 9197, 10, -4 },
              { -13378, 10, -4 },
              { -14454, 10, -4 },
              { 17007, 10, -4 },
              { 549, 10, -4 },
              { 16443, 10, -4 },
              { 15781, 10, -4 },
              { -6049, 10, -4 },
              { -20208, 10, -4 },
              { -7383, 10, -4 },
              { 954, 10, -3 },
              { 704, 10, -3 },
              { -2304, 10, -4 },
              { -9956, 10, -4 },
              { -22058, 10, -4 },
              { -17059, 10, -4 },
              { -24325, 10, -4 },
              { -25082, 10, -4 },
              { -32087, 10, -4 },
              { -13803, 10, -4 },
              { 11551, 10, -4 },
              { 14, 10, -2 },
              { 5874, 10, -4 },
              { 4193, 10, -4 },
              { 29382, 10, -4 },
              { 25813, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0401729D00000001"
              },
              {
                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 { 621869, 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 { 50824, 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 {
                  "10692045 39 16558482936600368246",
                  "11211813 15 9727631678883625611",
                  "117089 54 18335707177612795107",
                  "11756154 5 18335413595486916698",
                  "11809386 21 18191015717158876912",
                  "12166972 35 17749112205672247508",
                  "12422481 6 17847067687747798871",
                  "12655364 131 17846503595966644719",
                  "12760667 363 18334013908430981099",
                  "13008946 335 17482567295598441665",
                  "13257819 101 12247414366980498801",
                  "13673619 4 17967812790719493791",
                  "13782708 43 17821722879296207922",
                  "14123256 34 18334296482845661250",
                  "14251764 30 18408604789949105883",
                  "14420673 8 18408886244157731667",
                  "14767858 380 11530754934021248195",
                  "14955137 171 18339924917428399277",
                  "15021287 119 18200870790028486671",
                  "15042514 8 18412824668437851965",
                  "15803439 3 13767924636996955640",
                  "16120349 21 18272660029782179035",
                  "17686467 74 18335130991835952016",
                  "19246450 95 18269574758418258129",
                  "20511986 3 11167940243271991916",
                  "20721686 56 18199464376948842591",
                  "21682296 61 18410571833990287239",
                  "21859007 373 11527406882607638848",
                  "229767 8 17753341047642306963",
                  "2303208 19 18261106400394405266",
                  "23522609 53 18120125928623655493",
                  "23569914 2 14258579386933583091",
                  "25269216 80 14634868678838405659",
                  "2747138 104 18413387619102890818",
                  "2748736 6 9727639379875823762",
                  "3383291 50 18335697256602513898",
                  "3862424 121 16517394286255839843",
                  "393628 194 9871753515859558411",
                  "437815 12 18334297612532680779",
                  "474113 269 18270672204114477855",
                  "504843 32 17829886534364315901",
                  "5104073 3 17416680452239273715",
                  "513202 73 18411139130155271593",
                  "54039377 194 18410014330430086702",
                  "563151 74 14764359218589983542",
                  "56633871 153 18201434839229863319",
                  "636775 8 18409455752885352006",
                  "7918774 8 18409169938936169707",
                  "7970288 3 18409725196598356842",
                  "8863177 126 18188771789508685403",
                  "9896288 288 18197214750219446584",
                  "999808 66 18410855451881488882"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5493, 10, -1 },
                  { 1958, 10, -2 },
                  { 419, 10, -2 },
                  { 155, 10, -2 },
                  { 2908, 10, -2 },
                  { 319, 10, -2 },
                  { -8, 10, -2 },
                  { -2312, 10, -2 },
                  { 706, 10, -2 },
                  { -225, 10, -2 },
                  { 56, 10, -2 },
                  { -115, 10, -2 },
                  { -105, 10, -2 },
                  { 183, 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 { 1160381, 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 { 3106, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              77,
              44,
              65,
              33,
              8,
              85,
              43,
              67,
              18,
              89,
              47,
              26,
              75,
              51,
              56,
              64,
              11,
              13,
              84,
              31,
              53,
              59,
              60,
              83,
              86,
              79,
              58,
              81,
              76,
              22,
              63,
              35,
              42,
              52,
              38,
              78,
              37,
              7,
              54,
              46,
              49,
              16,
              36,
              10,
              9,
              45,
              40,
              66,
              82,
              80,
              12,
              34,
              41,
              70,
              3,
              55,
              29,
              50,
              27,
              32,
              28,
              23,
              73,
              68,
              62,
              74,
              20,
              24,
              71,
              57,
              15,
              21,
              72,
              69,
              5,
              19,
              2,
              88,
              48,
              61,
              30,
              14,
              17,
              25,
              87,
              39,
              4,
              6
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.08",
          "10 0.27",
          "11 0.28",
          "12 0.28",
          "13 0.37",
          "14 -0.18",
          "15 0.26",
          "16 -0.14",
          "17 0.04",
          "18 0.18",
          "19 0.32",
          "2 -0.56",
          "20 0.72",
          "21 0.41",
          "22 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.81",
          "4 -0.87",
          "41 0.4",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.4",
          "52 0.4",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.62",
          "7 -0.9",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 82, 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 {
          "10",
          "1 2 acceptor",
          "1 23 hydrophobe",
          "1 3 cation",
          "1 4 donor",
          "1 7 donor",
          "4 4 5 6 20 cation",
          "5 1 14 15 16 17 rings",
          "6 2 3 8 9 11 12 rings",
          "6 22 24 25 26 27 28 rings",
          "6 5 6 15 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 26
    }
  }
}