PC-Compounds ::= {
  {
    id {
      id cid 60190934
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        13,
        15,
        53,
        27,
        30,
        7,
        10,
        13,
        9,
        14,
        39,
        7,
        8,
        9,
        31,
        11,
        32,
        10,
        33,
        34,
        15,
        35,
        36,
        37,
        14,
        20,
        13,
        16,
        17,
        38,
        21,
        40,
        41,
        18,
        42,
        43,
        19,
        44,
        45,
        19,
        46,
        47,
        48,
        49,
        22,
        50,
        23,
        51,
        23,
        24,
        52,
        25,
        26,
        27,
        54,
        28,
        55,
        29,
        29,
        56,
        57,
        58,
        59,
        60
      },
      order {
        double,
        single,
        single,
        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,
        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,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 9,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 6,
        bottom 11,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 6,
        bottom 15,
        below 35,
        parity clockwise,
        type tetrahedral
      }
    },
    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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 3271, 10, -4 },
              { 64322, 10, -4 },
              { -49644, 10, -4 },
              { 16453, 10, -4 },
              { 35353, 10, -4 },
              { 36387, 10, -4 },
              { 21687, 10, -4 },
              { 35444, 10, -4 },
              { 43133, 10, -4 },
              { 24655, 10, -4 },
              { 14294, 10, -4 },
              { -461, 10, -4 },
              { 6484, 10, -4 },
              { 21476, 10, -4 },
              { 57329, 10, -4 },
              { -11318, 10, -4 },
              { -7597, 10, -4 },
              { -24274, 10, -4 },
              { -22205, 10, -4 },
              { 28, 10, -3 },
              { 1439, 10, -3 },
              { -6565, 10, -4 },
              { 483, 10, -4 },
              { -21005, 10, -4 },
              { -28455, 10, -4 },
              { -27473, 10, -4 },
              { -42374, 10, -4 },
              { -41393, 10, -4 },
              { -48844, 10, -4 },
              { -63835, 10, -4 },
              { 41899, 10, -4 },
              { 2102, 10, -3 },
              { 44917, 10, -4 },
              { 32301, 10, -4 },
              { 43565, 10, -4 },
              { 18655, 10, -4 },
              { 28951, 10, -4 },
              { 6941, 10, -4 },
              { 39957, 10, -4 },
              { 57441, 10, -4 },
              { 62677, 10, -4 },
              { -11769, 10, -4 },
              { -9966, 10, -4 },
              { -6916, 10, -4 },
              { -3423, 10, -4 },
              { -25482, 10, -4 },
              { -33058, 10, -4 },
              { -23817, 10, -4 },
              { -29035, 10, -4 },
              { -5042, 10, -4 },
              { 1976, 10, -3 },
              { -4393, 10, -4 },
              { 73336, 10, -4 },
              { -2383, 10, -3 },
              { -22081, 10, -4 },
              { -46422, 10, -4 },
              { -59612, 10, -4 },
              { -68007, 10, -4 },
              { -67869, 10, -4 },
              { -66962, 10, -4 }
            },
            y {
              { -24634, 10, -4 },
              { 19224, 10, -4 },
              { -2859, 10, -4 },
              { -17684, 10, -4 },
              { 18435, 10, -4 },
              { -5469, 10, -4 },
              { -5319, 10, -4 },
              { -11344, 10, -4 },
              { 819, 10, -3 },
              { -21983, 10, -4 },
              { 7214, 10, -4 },
              { -3502, 10, -3 },
              { -25348, 10, -4 },
              { 18418, 10, -4 },
              { 8147, 10, -4 },
              { -42692, 10, -4 },
              { -2751, 10, -3 },
              { -35557, 10, -4 },
              { -31829, 10, -4 },
              { 7972, 10, -4 },
              { 29734, 10, -4 },
              { 19366, 10, -4 },
              { 30224, 10, -4 },
              { 19857, 10, -4 },
              { 8122, 10, -4 },
              { 32066, 10, -4 },
              { 8593, 10, -4 },
              { 32537, 10, -4 },
              { 208, 10, -2 },
              { -1651, 10, -4 },
              { -12704, 10, -4 },
              { -589, 10, -3 },
              { -15587, 10, -4 },
              { -381, 10, -3 },
              { 10873, 10, -4 },
              { -229, 10, -2 },
              { -31763, 10, -4 },
              { -42094, 10, -4 },
              { 27057, 10, -4 },
              { 8847, 10, -4 },
              { -914, 10, -4 },
              { -52938, 10, -4 },
              { -43571, 10, -4 },
              { -16636, 10, -4 },
              { -30107, 10, -4 },
              { -26541, 10, -4 },
              { -41909, 10, -4 },
              { -40598, 10, -4 },
              { -23956, 10, -4 },
              { -426, 10, -4 },
              { 38332, 10, -4 },
              { 39172, 10, -4 },
              { 18968, 10, -4 },
              { -1535, 10, -4 },
              { 41415, 10, -4 },
              { 42036, 10, -4 },
              { 21885, 10, -4 },
              { -11712, 10, -4 },
              { 4408, 10, -4 },
              { 2035, 10, -4 }
            },
            z {
              { 19247, 10, -4 },
              { 3862, 10, -4 },
              { -1201, 10, -4 },
              { 1473, 10, -4 },
              { -2622, 10, -4 },
              { 2892, 10, -4 },
              { 7503, 10, -4 },
              { -1128, 10, -3 },
              { 4102, 10, -4 },
              { -9844, 10, -4 },
              { 2956, 10, -4 },
              { -172, 10, -3 },
              { 7374, 10, -4 },
              { -1756, 10, -4 },
              { -1506, 10, -4 },
              { 5841, 10, -4 },
              { -13018, 10, -4 },
              { 2257, 10, -4 },
              { -12312, 10, -4 },
              { 3732, 10, -4 },
              { -6157, 10, -4 },
              { -499, 10, -4 },
              { -5519, 10, -4 },
              { 312, 10, -4 },
              { -839, 10, -4 },
              { 2239, 10, -4 },
              { -64, 10, -4 },
              { 3012, 10, -4 },
              { 1863, 10, -4 },
              { -328, 10, -4 },
              { 9084, 10, -4 },
              { 18435, 10, -4 },
              { -14743, 10, -4 },
              { -18592, 10, -4 },
              { 14748, 10, -4 },
              { -18922, 10, -4 },
              { -7422, 10, -4 },
              { -5622, 10, -4 },
              { -5322, 10, -4 },
              { -12437, 10, -4 },
              { 1524, 10, -4 },
              { 1914, 10, -4 },
              { 16656, 10, -4 },
              { -12008, 10, -4 },
              { -22807, 10, -4 },
              { 8375, 10, -4 },
              { 3708, 10, -4 },
              { -18698, 10, -4 },
              { -15627, 10, -4 },
              { 8104, 10, -4 },
              { -10116, 10, -4 },
              { -9285, 10, -4 },
              { 224, 10, -4 },
              { -2629, 10, -4 },
              { 3495, 10, -4 },
              { 4581, 10, -4 },
              { 2573, 10, -4 },
              { -1444, 10, -4 },
              { -8512, 10, -4 },
              { 9501, 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 "039670D600000001"
              },
              {
                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 { 1065066, 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 { 5605, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10616163 171 18267584607542648137",
                  "1100329 8 18265893738478231221",
                  "11135609 187 18264473019833312477",
                  "11136131 41 18189325789072639154",
                  "11513181 2 18131350770022522591",
                  "12156800 1 18120968193194781102",
                  "12293681 4 17973164225402759346",
                  "12788726 201 17904494243869280708",
                  "12838862 33 18266439027932241853",
                  "13122387 1 18267018350290400559",
                  "13140716 1 18122900103659876761",
                  "1361 2 18337954489823342153",
                  "13692114 37 18200015369823658730",
                  "138480 1 17329992395947758243",
                  "14117953 113 17546999737752248535",
                  "14765038 42 18130242483939616457",
                  "14790565 3 18338802204292812516",
                  "14866123 147 18410287055957041618",
                  "15131766 46 15287351962735425900",
                  "15320467 1 18410575132525313407",
                  "15968369 153 18055357091918415063",
                  "16728300 4 16885244371151533922",
                  "17138139 8 17771309159483405269",
                  "18681886 176 18335698368819740672",
                  "19319366 153 17821728329789373298",
                  "19591789 44 18266741281380306551",
                  "19930381 70 17976821991566183649",
                  "20028762 73 18343862230187228975",
                  "20580484 21 16538769458052429865",
                  "20764821 26 18193000546005529591",
                  "20775438 99 18272928285250837510",
                  "21133410 62 18188190062992338127",
                  "21133410 90 17058376018981705923",
                  "21197605 99 18339086011795207843",
                  "21236236 1 18268709592679277584",
                  "21796203 349 17042924207707656699",
                  "22393880 68 18123193407118789773",
                  "23516275 137 16987741038160359375",
                  "23558518 356 17900262206407831512",
                  "23559900 14 17617653254998563265",
                  "3052486 1 18335142046353498742",
                  "338550 245 18262804098077294381",
                  "38695281 34 18337953376883785817",
                  "463206 1 18267022932999542773",
                  "469060 322 16805594923674101007",
                  "5171179 24 17484512696523178624",
                  "5486654 2 18410858754917347204",
                  "5776283 40 18198079005842188478",
                  "6036956 94 16385658714615238236",
                  "653340 110 18053653965529012720"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58982, 10, -2 },
                  { 1068, 10, -2 },
                  { 563, 10, -2 },
                  { 99, 10, -2 },
                  { 101, 10, -2 },
                  { 383, 10, -2 },
                  { 1, 10, -2 },
                  { -693, 10, -2 },
                  { 16, 10, -2 },
                  { 293, 10, -2 },
                  { -17, 10, -2 },
                  { -25, 10, -2 },
                  { 68, 10, -2 },
                  { -25, 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 { 1289902, 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 { 3216, 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,
              11,
              15,
              17,
              16,
              10,
              13,
              12,
              9,
              8,
              5,
              14,
              2,
              7,
              6,
              3,
              4
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.57",
          "10 0.3",
          "11 -0.14",
          "12 0.06",
          "13 0.57",
          "14 0.1",
          "15 0.28",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "23 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "39 0.4",
          "4 -0.66",
          "5 -0.87",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.4",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "7 0.44",
          "9 0.37"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "5 12 16 17 18 19 rings",
          "5 4 6 7 8 10 rings",
          "6 11 14 20 21 22 23 rings",
          "6 24 25 26 27 28 29 rings",
          "6 5 6 7 9 11 14 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}