PC-Compounds ::= {
  {
    id {
      id cid 56593315
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        24,
        31,
        31,
        31,
        31,
        20,
        30,
        12,
        17,
        10,
        17,
        32,
        12,
        16,
        35,
        11,
        13,
        12,
        15,
        18,
        33,
        17,
        20,
        22,
        19,
        34,
        21,
        23,
        19,
        36,
        37,
        25,
        24,
        38,
        28,
        39,
        26,
        40,
        27,
        29,
        41,
        27,
        42,
        43,
        29,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -51798, 10, -4 },
              { -3906, 10, -3 },
              { -56396, 10, -4 },
              { -38004, 10, -4 },
              { 6115, 10, -4 },
              { -649, 10, -3 },
              { 44478, 10, -4 },
              { 23137, 10, -4 },
              { -1693, 10, -4 },
              { 25751, 10, -4 },
              { 15382, 10, -4 },
              { 1468, 10, -4 },
              { 38962, 10, -4 },
              { 26405, 10, -4 },
              { 18224, 10, -4 },
              { -14184, 10, -4 },
              { 32317, 10, -4 },
              { 41806, 10, -4 },
              { 31436, 10, -4 },
              { 13569, 10, -4 },
              { -25296, 10, -4 },
              { 33883, 10, -4 },
              { -1537, 10, -3 },
              { -37593, 10, -4 },
              { 8208, 10, -4 },
              { -27667, 10, -4 },
              { -38779, 10, -4 },
              { 28522, 10, -4 },
              { 15685, 10, -4 },
              { -6894, 10, -4 },
              { -46123, 10, -4 },
              { 13352, 10, -4 },
              { 4758, 10, -3 },
              { 10246, 10, -4 },
              { 5846, 10, -4 },
              { 5209, 10, -3 },
              { 33651, 10, -4 },
              { -2494, 10, -3 },
              { 43882, 10, -4 },
              { -6788, 10, -4 },
              { -1676, 10, -4 },
              { -2859, 10, -3 },
              { -48279, 10, -4 },
              { 34337, 10, -4 },
              { 11521, 10, -4 },
              { -11394, 10, -4 },
              { -644, 10, -3 },
              { -13363, 10, -4 }
            },
            y {
              { 6692, 10, -4 },
              { -12644, 10, -4 },
              { -4788, 10, -4 },
              { 6815, 10, -4 },
              { -14315, 10, -4 },
              { 242, 10, -2 },
              { -7202, 10, -4 },
              { 248, 10, -3 },
              { 14086, 10, -4 },
              { 16186, 10, -4 },
              { 25509, 10, -4 },
              { 21347, 10, -4 },
              { 20492, 10, -4 },
              { -21686, 10, -4 },
              { 39138, 10, -4 },
              { 858, 10, -3 },
              { -8074, 10, -4 },
              { 34122, 10, -4 },
              { 43443, 10, -4 },
              { -24236, 10, -4 },
              { 10137, 10, -4 },
              { -31982, 10, -4 },
              { 1599, 10, -4 },
              { 4713, 10, -4 },
              { -37082, 10, -4 },
              { -3824, 10, -4 },
              { -2268, 10, -4 },
              { -44829, 10, -4 },
              { -4738, 10, -3 },
              { -17842, 10, -4 },
              { -139, 10, -3 },
              { 23, 10, -4 },
              { 13989, 10, -4 },
              { 46517, 10, -4 },
              { 12491, 10, -4 },
              { 37492, 10, -4 },
              { 54055, 10, -4 },
              { 15542, 10, -4 },
              { -30199, 10, -4 },
              { 307, 10, -4 },
              { -39818, 10, -4 },
              { -9263, 10, -4 },
              { -657, 10, -3 },
              { -52845, 10, -4 },
              { -57387, 10, -4 },
              { -8753, 10, -4 },
              { -25147, 10, -4 },
              { -21115, 10, -4 }
            },
            z {
              { -154, 10, -4 },
              { 12256, 10, -4 },
              { 2303, 10, -3 },
              { 22006, 10, -4 },
              { 10986, 10, -4 },
              { 9115, 10, -4 },
              { 2703, 10, -4 },
              { 839, 10, -4 },
              { -11509, 10, -4 },
              { 1654, 10, -4 },
              { 1299, 10, -4 },
              { 43, 10, -4 },
              { 2869, 10, -4 },
              { 526, 10, -4 },
              { 2159, 10, -4 },
              { -15291, 10, -4 },
              { 1389, 10, -4 },
              { 373, 10, -3 },
              { 3375, 10, -4 },
              { 5348, 10, -4 },
              { -7004, 10, -4 },
              { -5188, 10, -4 },
              { -2731, 10, -3 },
              { -10735, 10, -4 },
              { 4457, 10, -4 },
              { -3104, 10, -3 },
              { -22751, 10, -4 },
              { -6078, 10, -4 },
              { -1255, 10, -4 },
              { 15639, 10, -4 },
              { 1489, 10, -3 },
              { -35, 10, -3 },
              { 3156, 10, -4 },
              { 1876, 10, -4 },
              { -18163, 10, -4 },
              { 466, 10, -3 },
              { 4037, 10, -4 },
              { 2341, 10, -4 },
              { -9057, 10, -4 },
              { -33855, 10, -4 },
              { 7981, 10, -4 },
              { -40396, 10, -4 },
              { -25825, 10, -4 },
              { -10538, 10, -4 },
              { -1957, 10, -4 },
              { 19773, 10, -4 },
              { 23786, 10, -4 },
              { 7428, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "035F8BA300000004"
              },
              {
                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 { 1062822, 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 { 40598, 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 {
                  "10985338 15 17540846183067343908",
                  "11488393 25 18261106353429450882",
                  "12106331 60 17831001439851018338",
                  "12107183 9 17912927189138989073",
                  "12128747 34 18116715119738344469",
                  "12156800 1 15311886034793345811",
                  "12422481 6 17678177311305548017",
                  "12788726 201 16967155727739837857",
                  "13165053 68 18340771568201675747",
                  "13402501 40 18040158409264152219",
                  "13583140 156 18410013191926429117",
                  "13642711 20 18340784727005239230",
                  "13692114 37 17621006069820834294",
                  "138480 1 18195794190313581300",
                  "14040221 310 17189818944754048030",
                  "14659021 117 17110710182398525634",
                  "17138139 8 17051011562379856031",
                  "19319366 153 18129666429756456537",
                  "20101258 96 17837205974658529326",
                  "20587220 17 18342465837835719049",
                  "20764821 26 18265319780818912702",
                  "20775438 99 16752902800661673844",
                  "21133410 38 18127144180801730939",
                  "21796203 349 18338807702098637938",
                  "22440779 20 17390824092441551341",
                  "238 59 18046311314824095790",
                  "3737641 26 18197500610827433638",
                  "437795 51 18336561489963200948",
                  "4409770 3 17472400523923989004",
                  "50150288 127 17344363378470225651",
                  "5309563 4 18123751954662524446",
                  "653340 110 17115784973989812440",
                  "86090 222 17749688315469293731",
                  "9777508 108 17548411961554184824"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59242, 10, -2 },
                  { 952, 10, -2 },
                  { 603, 10, -2 },
                  { 205, 10, -2 },
                  { 941, 10, -2 },
                  { 247, 10, -2 },
                  { -72, 10, -2 },
                  { -156, 10, -2 },
                  { 203, 10, -2 },
                  { -1065, 10, -2 },
                  { 51, 10, -2 },
                  { 407, 10, -2 },
                  { 38, 10, -2 },
                  { 93, 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 { 1271096, 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 { 3306, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              4,
              63,
              136,
              112,
              129,
              94,
              66,
              67,
              113,
              114,
              68,
              70,
              73,
              51,
              87,
              98,
              133,
              62,
              118,
              48,
              92,
              93,
              134,
              132,
              103,
              110,
              64,
              58,
              122,
              43,
              37,
              126,
              109,
              80,
              135,
              117,
              35,
              56,
              41,
              105,
              123,
              86,
              14,
              96,
              104,
              26,
              79,
              131,
              106,
              116,
              52,
              115,
              34,
              100,
              130,
              88,
              69,
              39,
              97,
              20,
              71,
              23,
              108,
              127,
              82,
              65,
              99,
              9,
              78,
              49,
              25,
              102,
              57,
              90,
              24,
              30,
              33,
              84,
              38,
              77,
              107,
              111,
              45,
              83,
              46,
              59,
              125,
              54,
              2,
              44,
              85,
              91,
              40,
              89,
              19,
              81,
              55,
              3,
              60,
              101,
              1,
              29,
              50,
              128,
              74,
              53,
              121,
              31,
              15,
              32,
              10,
              22,
              119,
              28,
              36,
              72,
              42,
              61,
              5,
              16,
              75,
              47,
              6,
              27,
              17,
              120,
              21,
              8,
              76,
              7,
              18,
              95,
              12,
              11,
              13,
              124
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.33",
          "10 0.12",
          "11 0.09",
          "12 0.54",
          "13 -0.15",
          "14 0.09",
          "15 -0.15",
          "16 0.12",
          "17 0.54",
          "18 -0.15",
          "19 -0.15",
          "2 -0.34",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.1",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 0.28",
          "31 1.25",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.57",
          "8 -0.55",
          "9 -0.55"
        }
      },
      {
        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 { 9, 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 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 10 11 13 15 18 19 rings",
          "6 14 20 22 25 28 29 rings",
          "6 16 21 23 24 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 9
    }
  }
}