PC-Compounds ::= {
  {
    id {
      id cid 70550595
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        7,
        15,
        18,
        16,
        19,
        5,
        6,
        7,
        8,
        20,
        21,
        9,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        28,
        29,
        12,
        13,
        14,
        12,
        30,
        31,
        16,
        32,
        15,
        33,
        17,
        17,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 7,
        lbottom 30,
        right 12,
        rtop 31,
        rbottom 10,
        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,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 30826, 10, -4 },
              { -42657, 10, -4 },
              { -28823, 10, -4 },
              { 3935, 10, -3 },
              { 53159, 10, -4 },
              { 3752, 10, -3 },
              { 29052, 10, -4 },
              { 5744, 10, -3 },
              { 38068, 10, -4 },
              { -92, 10, -2 },
              { 15221, 10, -4 },
              { 4898, 10, -4 },
              { -12373, 10, -4 },
              { -19377, 10, -4 },
              { -32726, 10, -4 },
              { -25723, 10, -4 },
              { -35899, 10, -4 },
              { -56082, 10, -4 },
              { -42675, 10, -4 },
              { 59734, 10, -4 },
              { 54123, 10, -4 },
              { 4533, 10, -3 },
              { 27995, 10, -4 },
              { 67786, 10, -4 },
              { 51096, 10, -4 },
              { 56794, 10, -4 },
              { 36486, 10, -4 },
              { 30434, 10, -4 },
              { 47798, 10, -4 },
              { 13878, 10, -4 },
              { 6641, 10, -4 },
              { -4747, 10, -4 },
              { -17027, 10, -4 },
              { -46232, 10, -4 },
              { -62646, 10, -4 },
              { -58301, 10, -4 },
              { -584, 10, -2 },
              { -43274, 10, -4 },
              { -47737, 10, -4 },
              { -47645, 10, -4 }
            },
            y {
              { -19388, 10, -4 },
              { -20324, 10, -4 },
              { 25287, 10, -4 },
              { 1439, 10, -4 },
              { -3211, 10, -4 },
              { 15615, 10, -4 },
              { -7532, 10, -4 },
              { -8389, 10, -4 },
              { 24108, 10, -4 },
              { -5553, 10, -4 },
              { -192, 10, -3 },
              { -9833, 10, -4 },
              { 801, 10, -3 },
              { -15076, 10, -4 },
              { -11034, 10, -4 },
              { 12051, 10, -4 },
              { 2529, 10, -4 },
              { -15492, 10, -4 },
              { 2871, 10, -3 },
              { 491, 10, -3 },
              { -11291, 10, -4 },
              { 18761, 10, -4 },
              { 17162, 10, -4 },
              { -11938, 10, -4 },
              { -16705, 10, -4 },
              { -555, 10, -4 },
              { 34647, 10, -4 },
              { 2115, 10, -3 },
              { 23244, 10, -4 },
              { 8338, 10, -4 },
              { -2021, 10, -3 },
              { 1572, 10, -3 },
              { -25681, 10, -4 },
              { 5657, 10, -4 },
              { -24243, 10, -4 },
              { -9358, 10, -4 },
              { -1036, 10, -3 },
              { 3963, 10, -3 },
              { 2479, 10, -3 },
              { 25773, 10, -4 }
            },
            z {
              { -5975, 10, -4 },
              { -636, 10, -4 },
              { 1924, 10, -4 },
              { -165, 10, -4 },
              { -341, 10, -4 },
              { 2894, 10, -4 },
              { -314, 10, -3 },
              { 13234, 10, -4 },
              { -9635, 10, -4 },
              { 363, 10, -4 },
              { -3054, 10, -4 },
              { 225, 10, -4 },
              { 1085, 10, -4 },
              { -212, 10, -4 },
              { -63, 10, -4 },
              { 1235, 10, -4 },
              { 661, 10, -4 },
              { -443, 10, -4 },
              { 2039, 10, -4 },
              { -3627, 10, -4 },
              { -7681, 10, -4 },
              { 9914, 10, -4 },
              { 8051, 10, -4 },
              { 12871, 10, -4 },
              { 16477, 10, -4 },
              { 20855, 10, -4 },
              { -7143, 10, -4 },
              { -16895, 10, -4 },
              { -14581, 10, -4 },
              { -6194, 10, -4 },
              { 2979, 10, -4 },
              { 1755, 10, -4 },
              { -789, 10, -4 },
              { 773, 10, -4 },
              { -961, 10, -4 },
              { -9243, 10, -4 },
              { 8953, 10, -4 },
              { 2626, 10, -4 },
              { 10927, 10, -4 },
              { -727, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0434844300000001"
              },
              {
                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 { 633511, 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 { 20298, 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 {
                  "10670039 82 18262534688038908236",
                  "10912923 1 17967534562891111106",
                  "11315181 36 18040154032898121138",
                  "11405975 8 18337392634543093618",
                  "12107183 9 17903350403820771938",
                  "12166972 35 17676487293145413157",
                  "12236239 1 17894346678851713891",
                  "12403259 118 18412820283534211784",
                  "12403259 415 17917987300526199144",
                  "12403260 363 18335416893989806770",
                  "12633257 1 18261389997528494228",
                  "13073987 5 18408879642803443578",
                  "13167823 11 18408037412259227938",
                  "13533116 47 17603574232212438018",
                  "14251764 18 18113896075140435618",
                  "15196674 1 18410856572952485556",
                  "17492 89 18411984619921372958",
                  "17834072 32 18267870471675605721",
                  "17844677 252 18411145735851649070",
                  "20510252 161 18343305855744029835",
                  "20645477 56 18337397020037317293",
                  "20715895 44 18123749747007461057",
                  "21033648 29 17631431437649754834",
                  "21065198 48 18261110781688380048",
                  "21065198 57 18339927008877019006",
                  "21236236 1 18343021065437584297",
                  "21267235 1 18411145753010718110",
                  "21315763 129 18411135835988857578",
                  "21652331 79 18340488987988437804",
                  "21709351 56 18410852153594175132",
                  "21792934 111 18411693318944887649",
                  "23227448 37 18338798914527056301",
                  "23352939 185 18059302079715029721",
                  "23402539 116 18411131472513581991",
                  "23557571 272 18201730543358995676",
                  "23559900 14 18128537064037644686",
                  "245318 6 16955363946827722492",
                  "351380 180 18408038528997866338",
                  "3545911 37 18271810069002971880",
                  "4214541 1 18411419479618208044",
                  "474 4 17532659129740281908",
                  "5104073 3 18409450301759314752",
                  "5281201 14 18130238090108775750",
                  "5283173 99 18187070742574310261",
                  "573450 72 18261947466792188858",
                  "67856867 119 18336261349180057556",
                  "7495541 125 17845933047482373002",
                  "77779 3 18412266116614792046",
                  "9709674 26 18411428297366097030"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36842, 10, -2 },
                  { 1313, 10, -2 },
                  { 269, 10, -2 },
                  { 78, 10, -2 },
                  { 56, 10, -1 },
                  { 181, 10, -2 },
                  { 7, 10, -2 },
                  { -1, 10, 0 },
                  { 152, 10, -2 },
                  { -229, 10, -2 },
                  { -15, 10, -2 },
                  { 79, 10, -2 },
                  { 3, 10, -2 },
                  { -9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 74465, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2164, 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,
              15,
              20,
              3,
              4,
              8,
              5,
              9,
              14,
              6,
              19,
              10,
              17,
              21,
              12,
              18,
              16,
              7,
              11,
              2,
              13
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 -0.57",
          "10 0.03",
          "11 -0.14",
          "12 -0.18",
          "13 -0.15",
          "14 -0.15",
          "15 0.08",
          "16 0.08",
          "17 -0.15",
          "18 0.28",
          "19 0.28",
          "2 -0.36",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.66",
          "5 0.3",
          "6 0.3",
          "7 0.62"
        }
      },
      {
        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 { 7, 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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 10 13 14 15 16 17 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 1
    }
  }
}