PC-Compounds ::= {
  {
    id {
      id cid 54697136
    },
    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
      },
      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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        36,
        9,
        14,
        13,
        14,
        31,
        6,
        7,
        20,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        15,
        26,
        27,
        10,
        12,
        14,
        12,
        13,
        16,
        17,
        28,
        29,
        30,
        18,
        32,
        19,
        33,
        19,
        34,
        35
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -1112, 10, -4 },
              { -18671, 10, -4 },
              { 3178, 10, -4 },
              { 21434, 10, -4 },
              { -37436, 10, -4 },
              { -38179, 10, -4 },
              { -23005, 10, -4 },
              { -52644, 10, -4 },
              { -14394, 10, -4 },
              { -135, 10, -4 },
              { 19741, 10, -4 },
              { 5462, 10, -4 },
              { 27414, 10, -4 },
              { 8172, 10, -4 },
              { -53449, 10, -4 },
              { 26013, 10, -4 },
              { 40985, 10, -4 },
              { 39575, 10, -4 },
              { 4705, 10, -3 },
              { -41944, 10, -4 },
              { -43253, 10, -4 },
              { -32569, 10, -4 },
              { -33567, 10, -4 },
              { -18707, 10, -4 },
              { -22912, 10, -4 },
              { -57241, 10, -4 },
              { -58463, 10, -4 },
              { -49225, 10, -4 },
              { -63878, 10, -4 },
              { -47988, 10, -4 },
              { 27236, 10, -4 },
              { 20508, 10, -4 },
              { 46887, 10, -4 },
              { 4429, 10, -3 },
              { 57584, 10, -4 },
              { -10362, 10, -4 }
            },
            y {
              { -1646, 10, -3 },
              { 6901, 10, -4 },
              { 30168, 10, -4 },
              { 16544, 10, -4 },
              { 9808, 10, -4 },
              { -5429, 10, -4 },
              { 14749, 10, -4 },
              { -1034, 10, -3 },
              { 9415, 10, -4 },
              { 7247, 10, -4 },
              { -7038, 10, -4 },
              { -499, 10, -3 },
              { 3917, 10, -4 },
              { 18966, 10, -4 },
              { -25458, 10, -4 },
              { -19555, 10, -4 },
              { 2521, 10, -4 },
              { -20997, 10, -4 },
              { -9971, 10, -4 },
              { 13075, 10, -4 },
              { 14373, 10, -4 },
              { -1017, 10, -3 },
              { -8672, 10, -4 },
              { 11784, 10, -4 },
              { 25688, 10, -4 },
              { -7333, 10, -4 },
              { -5693, 10, -4 },
              { -28758, 10, -4 },
              { -28752, 10, -4 },
              { -30433, 10, -4 },
              { 24329, 10, -4 },
              { -28392, 10, -4 },
              { 11077, 10, -4 },
              { -30751, 10, -4 },
              { -11116, 10, -4 },
              { -14238, 10, -4 }
            },
            z {
              { -8432, 10, -4 },
              { -17766, 10, -4 },
              { 198, 10, -3 },
              { 3762, 10, -4 },
              { 3877, 10, -4 },
              { 4929, 10, -4 },
              { 4756, 10, -4 },
              { 4385, 10, -4 },
              { -653, 10, -3 },
              { -3438, 10, -4 },
              { -1387, 10, -4 },
              { -4508, 10, -4 },
              { 2707, 10, -4 },
              { 967, 10, -4 },
              { 5767, 10, -4 },
              { -2347, 10, -4 },
              { 5785, 10, -4 },
              { 717, 10, -4 },
              { 4778, 10, -4 },
              { -5573, 10, -4 },
              { 11973, 10, -4 },
              { -3194, 10, -4 },
              { 14339, 10, -4 },
              { 14393, 10, -4 },
              { 4205, 10, -4 },
              { -5102, 10, -4 },
              { 1243, 10, -3 },
              { 15312, 10, -4 },
              { 5348, 10, -4 },
              { -2312, 10, -4 },
              { 6759, 10, -4 },
              { -548, 10, -3 },
              { 8961, 10, -4 },
              { -74, 10, -4 },
              { 7154, 10, -4 },
              { -10397, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03429CB000000002"
              },
              {
                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 { 407074, 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 { 40621, 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 {
                  "11796584 16 17676200291242248043",
                  "11806522 49 18335423482374602459",
                  "12032990 46 18338517439396838308",
                  "12596602 18 17274825778587254891",
                  "12633257 1 18269572593279700683",
                  "12670543 26 8574435357036803984",
                  "12892183 10 17989485199636993848",
                  "13103583 49 18129114350554652553",
                  "13140716 1 18198904704086986328",
                  "13214271 11 18199181793965274349",
                  "13544653 18 18334585659146814707",
                  "13675066 3 17845929628688398528",
                  "13740256 8 18409169883296877450",
                  "14178342 30 18057341504401108161",
                  "14251764 30 18128832858440874822",
                  "14252887 29 17917153805987200414",
                  "14341114 176 18342748399027269931",
                  "14787075 74 18186526518387810898",
                  "14790565 3 17327745505002637325",
                  "15196674 1 18411420587703913817",
                  "15352361 1 18409169922189057651",
                  "15375462 189 17989196028337351304",
                  "16945 1 18269821057190709772",
                  "18785283 64 18264484173430752744",
                  "19141452 34 18335707079587728073",
                  "200 152 18058998528696127085",
                  "20028762 73 18130505335902085439",
                  "20261772 1 18131348626527567543",
                  "20281475 54 18334021583690649517",
                  "21267235 1 18341336617681688302",
                  "21637258 2 16805591548240736890",
                  "21673915 165 18410576210309098707",
                  "221490 88 18336550503378666169",
                  "22620623 9 16878494640913704197",
                  "23559900 14 18409441506178059777",
                  "26918003 58 18338229345580287856",
                  "2748010 2 17766544769484226852",
                  "2838139 119 9655301393504186955",
                  "3286 77 18408606989336364517",
                  "465052 167 18411426136860007215",
                  "5104073 3 18199178504320733794",
                  "76465 3 17968371264884677682",
                  "9709674 26 18189059857940521523"
                }
              },
              {
                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 },
                  { 1021, 10, -2 },
                  { 266, 10, -2 },
                  { 9, 10, -1 },
                  { 754, 10, -2 },
                  { 7, 10, -2 },
                  { 22, 10, -2 },
                  { -743, 10, -2 },
                  { -293, 10, -2 },
                  { 6, 10, -1 },
                  { -22, 10, -2 },
                  { 3, 10, -1 },
                  { 4, 10, -2 },
                  { 6, 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 { 776929, 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 { 2056, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              50,
              127,
              122,
              8,
              117,
              11,
              113,
              99,
              37,
              93,
              10,
              71,
              109,
              69,
              115,
              26,
              29,
              104,
              55,
              36,
              103,
              88,
              114,
              72,
              83,
              48,
              102,
              49,
              23,
              126,
              12,
              52,
              105,
              31,
              33,
              61,
              118,
              39,
              110,
              44,
              124,
              18,
              89,
              125,
              7,
              53,
              14,
              5,
              111,
              101,
              92,
              91,
              97,
              3,
              41,
              94,
              120,
              100,
              32,
              1,
              79,
              45,
              70,
              54,
              81,
              25,
              123,
              90,
              84,
              21,
              28,
              112,
              46,
              16,
              119,
              4,
              47,
              98,
              19,
              62,
              17,
              108,
              85,
              34,
              106,
              42,
              116,
              96,
              43,
              121,
              78,
              56,
              24,
              64,
              75,
              86,
              67,
              76,
              107,
              13,
              65,
              20,
              27,
              68,
              15,
              30,
              73,
              95,
              22,
              80,
              87,
              58,
              74,
              60,
              82,
              77,
              35,
              66,
              40,
              57,
              6,
              51,
              38,
              9,
              63,
              59
            }
          }
        }
      }
    },
    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 {
          "21",
          "1 -0.53",
          "10 0.03",
          "11 0.03",
          "12 0.05",
          "13 0.12",
          "14 0.62",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "3 -0.57",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.45",
          "4 -0.55",
          "7 0.06",
          "9 0.49"
        }
      },
      {
        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 {
          "8",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "4 5 6 7 8 hydrophobe",
          "6 11 13 16 17 18 19 rings",
          "6 4 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 36
    }
  }
}