PC-Compounds ::= {
  {
    id {
      id cid 741765
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25
      },
      aid2 {
        13,
        14,
        26,
        45,
        26,
        6,
        10,
        11,
        16,
        17,
        13,
        14,
        15,
        9,
        13,
        20,
        14,
        21,
        23,
        27,
        28,
        24,
        29,
        30,
        15,
        18,
        19,
        31,
        18,
        32,
        19,
        33,
        34,
        35,
        22,
        36,
        25,
        37,
        25,
        26,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 13,
        lbottom 14,
        right 15,
        rtop 12,
        rbottom 31,
        parity same,
        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,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 3111, 10, -4 },
              { 21573, 10, -4 },
              { 49489, 10, -4 },
              { 68604, 10, -4 },
              { -52951, 10, -4 },
              { -40888, 10, -4 },
              { 7686, 10, -4 },
              { 25505, 10, -4 },
              { 30937, 10, -4 },
              { -53681, 10, -4 },
              { -64738, 10, -4 },
              { -17212, 10, -4 },
              { 1081, 10, -3 },
              { 20259, 10, -4 },
              { -4589, 10, -4 },
              { -35038, 10, -4 },
              { -34808, 10, -4 },
              { -23108, 10, -4 },
              { -22878, 10, -4 },
              { 33531, 10, -4 },
              { 44589, 10, -4 },
              { 47367, 10, -4 },
              { -49923, 10, -4 },
              { -72747, 10, -4 },
              { 52838, 10, -4 },
              { 56264, 10, -4 },
              { -47145, 10, -4 },
              { -63852, 10, -4 },
              { -62161, 10, -4 },
              { -71055, 10, -4 },
              { -5923, 10, -4 },
              { -39695, 10, -4 },
              { -39165, 10, -4 },
              { -18655, 10, -4 },
              { -1822, 10, -3 },
              { 28943, 10, -4 },
              { 48835, 10, -4 },
              { -39646, 10, -4 },
              { -56527, 10, -4 },
              { -50682, 10, -4 },
              { -66916, 10, -4 },
              { -75811, 10, -4 },
              { -81777, 10, -4 },
              { 63617, 10, -4 },
              { 55571, 10, -4 }
            },
            y {
              { 849, 10, -3 },
              { -35326, 10, -4 },
              { 32301, 10, -4 },
              { 20002, 10, -4 },
              { 8749, 10, -4 },
              { 1441, 10, -4 },
              { -1538, 10, -3 },
              { -283, 10, -4 },
              { -13174, 10, -4 },
              { 21688, 10, -4 },
              { 3479, 10, -4 },
              { -12904, 10, -4 },
              { -863, 10, -4 },
              { -23284, 10, -4 },
              { -20552, 10, -4 },
              { -2404, 10, -4 },
              { -1944, 10, -4 },
              { -9631, 10, -4 },
              { -9172, 10, -4 },
              { 1096, 10, -3 },
              { -15284, 10, -4 },
              { 8983, 10, -4 },
              { 32655, 10, -4 },
              { -5042, 10, -4 },
              { -4001, 10, -4 },
              { 20496, 10, -4 },
              { 22214, 10, -4 },
              { 23503, 10, -4 },
              { -2455, 10, -4 },
              { 11689, 10, -4 },
              { -31347, 10, -4 },
              { 57, 10, -4 },
              { 1066, 10, -4 },
              { -12591, 10, -4 },
              { -11731, 10, -4 },
              { 20785, 10, -4 },
              { -25257, 10, -4 },
              { 31431, 10, -4 },
              { 32647, 10, -4 },
              { 42456, 10, -4 },
              { -13629, 10, -4 },
              { 716, 10, -4 },
              { -8845, 10, -4 },
              { -5463, 10, -4 },
              { 39999, 10, -4 }
            },
            z {
              { 46, 10, -4 },
              { -93, 10, -4 },
              { 77, 10, -4 },
              { 49, 10, -4 },
              { 55, 10, -4 },
              { 31, 10, -4 },
              { -27, 10, -4 },
              { 5, 10, -4 },
              { -33, 10, -4 },
              { 6546, 10, -4 },
              { -653, 10, -3 },
              { -14, 10, -4 },
              { 9, 10, -4 },
              { -53, 10, -4 },
              { -39, 10, -4 },
              { 12097, 10, -4 },
              { -12058, 10, -4 },
              { 12074, 10, -4 },
              { -12081, 10, -4 },
              { 35, 10, -4 },
              { -45, 10, -4 },
              { 21, 10, -4 },
              { -3232, 10, -4 },
              { 3127, 10, -4 },
              { -19, 10, -4 },
              { 53, 10, -4 },
              { 15329, 10, -4 },
              { 10226, 10, -4 },
              { -15377, 10, -4 },
              { -10131, 10, -4 },
              { -54, 10, -4 },
              { 21605, 10, -4 },
              { -2155, 10, -3 },
              { 21534, 10, -4 },
              { -21559, 10, -4 },
              { 67, 10, -4 },
              { -74, 10, -4 },
              { -6811, 10, -4 },
              { -11967, 10, -4 },
              { 1581, 10, -4 },
              { 662, 10, -3 },
              { 11923, 10, -4 },
              { -1751, 10, -4 },
              { -28, 10, -4 },
              { 93, 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 "000B518500000001"
              },
              {
                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 { 943725, 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 { 45817, 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 17967533514333561080",
                  "10411042 1 17906170651758875282",
                  "10595046 47 18341608210007261703",
                  "11796584 16 13542455479811897838",
                  "12107183 9 17548699582839729011",
                  "12236239 1 17917991642590766687",
                  "12422481 6 17313099778571833156",
                  "12633257 1 16081376288286370415",
                  "12730499 353 18335143072434490235",
                  "12788726 201 17274547529199620377",
                  "13167372 99 18339641144533337640",
                  "13785724 45 17547852953938239890",
                  "14790565 3 18193279809253748964",
                  "15183329 4 16558754520362035953",
                  "15419008 145 18116419372432276464",
                  "15475509 35 16081914950975369394",
                  "17844677 252 18268155262725570111",
                  "18335252 98 18338802312405414923",
                  "18608769 82 18339363088957548619",
                  "20157964 124 18411702075544739043",
                  "20281389 69 18333168353908788021",
                  "20511986 3 17916851461632555490",
                  "20715895 44 18410855473772771128",
                  "21033648 144 18260539035462952951",
                  "21033650 10 14764086539965381339",
                  "21304253 335 18333736831738158604",
                  "21315764 268 18261106344549781428",
                  "22122407 14 18339933606057542993",
                  "23559900 14 18272094955128182134",
                  "23569914 2 17538233524612914749",
                  "2838139 119 18410008797873632957",
                  "2916195 48 18187364307735869219",
                  "335352 9 18411421705408650638",
                  "3472631 163 18272654588422436870",
                  "34797466 226 18060427893532745527",
                  "4073 2 18114467850202559530",
                  "5104073 3 18113052749004936010",
                  "59682541 52 17560256777688311436",
                  "633830 44 18341610434673909246"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50661, 10, -2 },
                  { 1742, 10, -2 },
                  { 312, 10, -2 },
                  { 88, 10, -2 },
                  { 678, 10, -2 },
                  { 117, 10, -2 },
                  { 0, 10, 0 },
                  { 117, 10, -1 },
                  { -4, 10, -2 },
                  { -234, 10, -2 },
                  { 1, 10, -2 },
                  { 95, 10, -2 },
                  { -1, 10, -1 },
                  { 4, 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 { 1105609, 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 { 2767, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              2,
              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 {
          "33",
          "1 -0.57",
          "10 0.37",
          "11 0.37",
          "12 0.03",
          "13 0.47",
          "14 0.47",
          "15 -0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.09",
          "25 -0.15",
          "26 0.63",
          "3 -0.65",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "44 0.15",
          "45 0.5",
          "5 -0.84",
          "6 0.1",
          "7 0.03",
          "8 0.09",
          "9 0.09"
        }
      },
      {
        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 { 5, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "3 3 4 26 anion",
          "5 7 8 9 13 14 rings",
          "6 6 12 16 17 18 19 rings",
          "6 8 9 20 21 22 25 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}