PC-Compounds ::= {
  {
    id {
      id cid 70158318
    },
    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 {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        10,
        11,
        8,
        9,
        10,
        10,
        11,
        30,
        6,
        7,
        20,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        26,
        27,
        28,
        29,
        12,
        13,
        31,
        14,
        32,
        15,
        16,
        17,
        33,
        18,
        34,
        19,
        35,
        19,
        36,
        37
      },
      order {
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 11,
        lbottom 31,
        right 13,
        rtop 32,
        rbottom 14,
        parity opposite,
        type planar
      }
    },
    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 {
              { 26185, 10, -4 },
              { -1306, 10, -4 },
              { 34514, 10, -4 },
              { 11212, 10, -4 },
              { 56932, 10, -4 },
              { 44859, 10, -4 },
              { 57187, 10, -4 },
              { 32397, 10, -4 },
              { 48429, 10, -4 },
              { 24125, 10, -4 },
              { -567, 10, -4 },
              { -12639, 10, -4 },
              { -24872, 10, -4 },
              { -37478, 10, -4 },
              { -37645, 10, -4 },
              { -49242, 10, -4 },
              { -49576, 10, -4 },
              { -61173, 10, -4 },
              { -61341, 10, -4 },
              { 66087, 10, -4 },
              { 5702, 10, -3 },
              { 42951, 10, -4 },
              { 47219, 10, -4 },
              { 67505, 10, -4 },
              { 53601, 10, -4 },
              { 2435, 10, -3 },
              { 29183, 10, -4 },
              { 48995, 10, -4 },
              { 51911, 10, -4 },
              { 10268, 10, -4 },
              { -11012, 10, -4 },
              { -26025, 10, -4 },
              { -28784, 10, -4 },
              { -49298, 10, -4 },
              { -49723, 10, -4 },
              { -70334, 10, -4 },
              { -70633, 10, -4 }
            },
            y {
              { 22317, 10, -4 },
              { 24422, 10, -4 },
              { 641, 10, -4 },
              { 4719, 10, -4 },
              { -17951, 10, -4 },
              { -2184, 10, -3 },
              { -3089, 10, -4 },
              { -13904, 10, -4 },
              { 5254, 10, -4 },
              { 10159, 10, -4 },
              { 12188, 10, -4 },
              { 345, 10, -3 },
              { 8947, 10, -4 },
              { 1327, 10, -4 },
              { -12115, 10, -4 },
              { 7556, 10, -4 },
              { -19329, 10, -4 },
              { 345, 10, -4 },
              { -13098, 10, -4 },
              { -20634, 10, -4 },
              { -23839, 10, -4 },
              { -3259, 10, -3 },
              { -19985, 10, -4 },
              { 595, 10, -4 },
              { -1896, 10, -4 },
              { -167, 10, -2 },
              { -16311, 10, -4 },
              { 15801, 10, -4 },
              { 4527, 10, -4 },
              { -5339, 10, -4 },
              { -7254, 10, -4 },
              { 19758, 10, -4 },
              { -17324, 10, -4 },
              { 18022, 10, -4 },
              { -29783, 10, -4 },
              { 5193, 10, -4 },
              { -1871, 10, -3 }
            },
            z {
              { -208, 10, -3 },
              { -1493, 10, -4 },
              { -1174, 10, -4 },
              { -984, 10, -4 },
              { 419, 10, -3 },
              { -4315, 10, -4 },
              { 779, 10, -3 },
              { -554, 10, -4 },
              { -1474, 10, -4 },
              { -1526, 10, -4 },
              { -1004, 10, -4 },
              { -412, 10, -4 },
              { -349, 10, -4 },
              { 12, 10, -3 },
              { -3602, 10, -4 },
              { 4287, 10, -4 },
              { -3158, 10, -4 },
              { 4731, 10, -4 },
              { 1008, 10, -4 },
              { -1219, 10, -4 },
              { 13443, 10, -4 },
              { -3387, 10, -4 },
              { -14875, 10, -4 },
              { 7619, 10, -4 },
              { 18096, 10, -4 },
              { -7428, 10, -4 },
              { 9644, 10, -4 },
              { 1409, 10, -4 },
              { -11844, 10, -4 },
              { -202, 10, -4 },
              { 89, 10, -4 },
              { -612, 10, -4 },
              { -7105, 10, -4 },
              { 7236, 10, -4 },
              { -61, 10, -2 },
              { 7975, 10, -4 },
              { 1344, 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 "042E87EE00000001"
              },
              {
                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 { 430707, 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 { 25377, 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 {
                  "10378564 45 11314302816256906322",
                  "10595046 47 18340209708141169381",
                  "10670039 82 12540684895485603814",
                  "12107183 9 17981898445125646585",
                  "12236239 1 18343304773222393033",
                  "12516196 113 18342738524417642264",
                  "12596602 18 17275103950728891914",
                  "12633257 1 15410604913209636969",
                  "13073987 5 18341898545401329305",
                  "13167823 11 18411699907044930615",
                  "13288520 33 18408603674022369749",
                  "13533116 47 18341896320296975216",
                  "13551218 46 18341896273157985839",
                  "13685833 64 18334861623501266435",
                  "13862211 1 18260827073212780642",
                  "13955234 65 18197777915233079816",
                  "14123256 34 18411145714277001598",
                  "1420 369 18411420587909707030",
                  "14251740 57 18059301955256254950",
                  "14251751 18 18334857194957285869",
                  "14251752 14 17676760981889721741",
                  "14251764 18 18202286914182200483",
                  "15196674 1 18411419509677886351",
                  "15250474 111 18129372873068443063",
                  "15352361 1 18410293601101714926",
                  "17492 89 18122341273382257306",
                  "17844677 252 18408890628876826885",
                  "17857418 61 18411981373189081103",
                  "1813 80 17749111084163881620",
                  "1979834 28 17418100892719563454",
                  "20028762 73 18413105039998675926",
                  "20374829 77 18334856099872578241",
                  "20403669 9 18410579461298505550",
                  "20645477 70 18260829323696450708",
                  "21267235 1 18409737252528962262",
                  "220451 1 18341341058176556517",
                  "22950370 63 18410295817568830693",
                  "23402539 116 18410008832317890893",
                  "23522609 53 18120688835479717260",
                  "23559900 14 18339634651033585081",
                  "2767999 5 11024105438797648171",
                  "2838139 119 9079116643988082091",
                  "28498 318 18335136476192093183",
                  "2916195 48 11312058747099464887",
                  "3004659 81 18186523198499475270",
                  "314194 84 18341332300769849527",
                  "3421961 26 18341047510142190200",
                  "34797466 226 15936698172006106845",
                  "351380 3 18334573533921647867",
                  "4073 2 18115312318039614243",
                  "4214541 1 18411419493099514189",
                  "4325135 7 18260551139118136036",
                  "441001 317 9151173160569227087",
                  "465052 167 18342744013733973886",
                  "5104073 3 18130232661470541545",
                  "542803 24 8646773287574015177",
                  "559249 180 18411135823679027095",
                  "5718773 13 18116427047686741922",
                  "57483677 66 18410575089253464819",
                  "59682541 35 18342727543299109802",
                  "6025842 7 18261397814580067268",
                  "9971528 1 18041559251581952877",
                  "999808 66 17822867467581923091"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36931, 10, -2 },
                  { 1729, 10, -2 },
                  { 222, 10, -2 },
                  { 69, 10, -2 },
                  { 352, 10, -2 },
                  { 9, 10, -2 },
                  { 4, 10, -2 },
                  { 89, 10, -1 },
                  { 231, 10, -2 },
                  { -108, 10, -2 },
                  { -23, 10, -2 },
                  { -11, 10, -2 },
                  { 7, 10, -2 },
                  { -44, 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 { 764218, 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 { 2077, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              4,
              6,
              2,
              5,
              7,
              3
            }
          }
        }
      }
    },
    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 {
          "24",
          "1 -0.57",
          "10 0.69",
          "11 0.62",
          "12 -0.14",
          "13 -0.18",
          "14 0.03",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "3 -0.66",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.49",
          "8 0.3",
          "9 0.3"
        }
      },
      {
        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 { 62, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "6 14 15 16 17 18 19 rings",
          "6 3 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}