PC-Compounds ::= {
  {
    id {
      id cid 45969567
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        13,
        27,
        6,
        7,
        10,
        8,
        9,
        11,
        10,
        17,
        15,
        17,
        8,
        31,
        32,
        9,
        33,
        34,
        35,
        36,
        37,
        38,
        12,
        13,
        14,
        15,
        16,
        18,
        19,
        39,
        20,
        22,
        40,
        23,
        21,
        41,
        21,
        42,
        24,
        43,
        44,
        24,
        45,
        25,
        26,
        46,
        28,
        47,
        29,
        48,
        49,
        50,
        51,
        30,
        52,
        30,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 54118, 10, -4 },
              { 261, 10, -3 },
              { 30652, 10, -4 },
              { -16878, 10, -4 },
              { -38525, 10, -4 },
              { 9452, 10, -4 },
              { 10065, 10, -4 },
              { 23518, 10, -4 },
              { 24143, 10, -4 },
              { -11372, 10, -4 },
              { 39724, 10, -4 },
              { -18732, 10, -4 },
              { 51365, 10, -4 },
              { 37097, 10, -4 },
              { -327, 10, -2 },
              { -12751, 10, -4 },
              { -30299, 10, -4 },
              { 60381, 10, -4 },
              { 46112, 10, -4 },
              { -40402, 10, -4 },
              { 57754, 10, -4 },
              { -20689, 10, -4 },
              { -3661, 10, -3 },
              { -3453, 10, -3 },
              { -49235, 10, -4 },
              { -30102, 10, -4 },
              { 6625, 10, -3 },
              { -55353, 10, -4 },
              { -36218, 10, -4 },
              { -48844, 10, -4 },
              { 3882, 10, -4 },
              { 9598, 10, -4 },
              { 10663, 10, -4 },
              { 4833, 10, -4 },
              { 28925, 10, -4 },
              { 22813, 10, -4 },
              { 23497, 10, -4 },
              { 29691, 10, -4 },
              { 28199, 10, -4 },
              { -1963, 10, -4 },
              { 69617, 10, -4 },
              { 44073, 10, -4 },
              { -51258, 10, -4 },
              { 64766, 10, -4 },
              { -16109, 10, -4 },
              { -408, 10, -2 },
              { -54527, 10, -4 },
              { -20302, 10, -4 },
              { 6623, 10, -3 },
              { 75032, 10, -4 },
              { 6682, 10, -3 },
              { -65174, 10, -4 },
              { -31163, 10, -4 },
              { -53606, 10, -4 }
            },
            y {
              { 5172, 10, -4 },
              { 8782, 10, -4 },
              { 7699, 10, -4 },
              { -41, 10, -2 },
              { 6485, 10, -4 },
              { 8765, 10, -4 },
              { 3031, 10, -4 },
              { 14621, 10, -4 },
              { 9037, 10, -4 },
              { 8169, 10, -4 },
              { -2549, 10, -4 },
              { 19982, 10, -4 },
              { -3696, 10, -4 },
              { -1173, 10, -3 },
              { 18586, 10, -4 },
              { 32685, 10, -4 },
              { -4199, 10, -4 },
              { -14025, 10, -4 },
              { -22059, 10, -4 },
              { 30186, 10, -4 },
              { -23207, 10, -4 },
              { 44108, 10, -4 },
              { -17118, 10, -4 },
              { 42855, 10, -4 },
              { -19025, 10, -4 },
              { -27727, 10, -4 },
              { 3213, 10, -4 },
              { -31544, 10, -4 },
              { -40244, 10, -4 },
              { -42153, 10, -4 },
              { 14839, 10, -4 },
              { -1459, 10, -4 },
              { -7857, 10, -4 },
              { 505, 10, -3 },
              { 14072, 10, -4 },
              { 25276, 10, -4 },
              { 19676, 10, -4 },
              { 4105, 10, -4 },
              { -1122, 10, -3 },
              { 33958, 10, -4 },
              { -15558, 10, -4 },
              { -2921, 10, -3 },
              { 29477, 10, -4 },
              { -31255, 10, -4 },
              { 53938, 10, -4 },
              { 51722, 10, -4 },
              { -1099, 10, -3 },
              { -2654, 10, -3 },
              { -6301, 10, -4 },
              { 4335, 10, -4 },
              { 11147, 10, -4 },
              { -33039, 10, -4 },
              { -48503, 10, -4 },
              { -51899, 10, -4 }
            },
            z {
              { 136, 10, -2 },
              { -626, 10, -4 },
              { -1521, 10, -4 },
              { 45, 10, -3 },
              { 622, 10, -4 },
              { -13655, 10, -4 },
              { 10716, 10, -4 },
              { -12259, 10, -4 },
              { 1154, 10, -3 },
              { -203, 10, -4 },
              { -3975, 10, -4 },
              { -478, 10, -4 },
              { 3621, 10, -4 },
              { -14141, 10, -4 },
              { -32, 10, -4 },
              { -1161, 10, -4 },
              { 828, 10, -4 },
              { 1052, 10, -4 },
              { -16711, 10, -4 },
              { -29, 10, -3 },
              { -9115, 10, -4 },
              { -1405, 10, -4 },
              { 1533, 10, -4 },
              { -969, 10, -4 },
              { -4084, 10, -4 },
              { 7828, 10, -4 },
              { 20834, 10, -4 },
              { -3404, 10, -4 },
              { 851, 10, -3 },
              { 2893, 10, -4 },
              { -20893, 10, -4 },
              { -17541, 10, -4 },
              { 9492, 10, -4 },
              { 20143, 10, -4 },
              { -21781, 10, -4 },
              { -9723, 10, -4 },
              { 14141, 10, -4 },
              { 19592, 10, -4 },
              { -203, 10, -2 },
              { -1462, 10, -4 },
              { 6523, 10, -4 },
              { -24628, 10, -4 },
              { 42, 10, -4 },
              { -11126, 10, -4 },
              { -1921, 10, -4 },
              { -1152, 10, -4 },
              { -9149, 10, -4 },
              { 12388, 10, -4 },
              { 26262, 10, -4 },
              { 14383, 10, -4 },
              { 2836, 10, -3 },
              { -7795, 10, -4 },
              { 1343, 10, -3 },
              { 3423, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.05.05"
                },
                value sval "02BD709F00000004"
              },
              {
                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 { 1354076, 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 { 4585, 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 {
                  "10411042 1 18265894851497071299",
                  "10940486 97 18116732737066263868",
                  "11796584 16 18268432326739225814",
                  "11828532 37 17827079812244617459",
                  "12788726 201 18189345734773374554",
                  "13583140 156 17775271769183018504",
                  "1361 87 17483705328729438070",
                  "13782708 43 17989487450136689622",
                  "14068700 675 18114738351510798676",
                  "14068700 686 18342455976236930704",
                  "14347332 77 18409172133928409991",
                  "14790565 3 17617662051297314001",
                  "14844126 61 18334577936880305297",
                  "14866123 147 18411146823190538259",
                  "15042514 8 18410300216185112365",
                  "15230672 131 17903363606851660230",
                  "15250474 111 18187639146893831554",
                  "15348495 7 18271801277606051784",
                  "15361156 5 18263382381032359134",
                  "15927050 60 18123468285748588823",
                  "16096371 109 16342548702368218762",
                  "17492 89 18410580616960829652",
                  "17909252 39 18122071058976139329",
                  "18393751 57 17407662378613617544",
                  "19301679 30 18338528546520571035",
                  "19958102 18 18119806906894260541",
                  "21065201 7 18340482271129053032",
                  "21133410 52 16904953615310922822",
                  "21133410 58 17907851061887330879",
                  "21703447 108 18339353192862125968",
                  "23536364 44 18262502776674069631",
                  "23559900 14 18412256246674937985",
                  "23572383 38 18201439117307446950",
                  "244849 19 17845915382540139952",
                  "24771750 20 16745376008077839229",
                  "255183 313 18197237879652570593",
                  "3004659 81 17823409573267752315",
                  "3103668 31 18261385638817145357",
                  "3383291 50 18337112264117042961",
                  "3504750 166 17970892394182501400",
                  "3610482 184 17751670721853579662",
                  "397830 11 18272642464294230208",
                  "4015057 19 17201899475964189616",
                  "4073 2 18340768135905055890",
                  "4144715 1 18271244924654390768",
                  "44062 13 18340213977127444374",
                  "463206 1 18045784752209126875",
                  "508706 21 18340771442275922519",
                  "5104073 3 18131351869713036650",
                  "563151 74 15625402125353423351",
                  "59755656 520 18193554476760075789",
                  "6009941 240 18199744752919937472",
                  "613672 6 18194668500923952611",
                  "6376802 90 18197212551845297120",
                  "653340 110 18410854339485238562",
                  "6695519 79 17131538549238804186",
                  "6698420 124 17842845417195631425",
                  "7399639 24 17984411104152435112",
                  "7970288 3 18194966472754476951"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59159, 10, -2 },
                  { 1517, 10, -2 },
                  { 559, 10, -2 },
                  { 127, 10, -2 },
                  { 1725, 10, -2 },
                  { 69, 10, -2 },
                  { 11, 10, -2 },
                  { -1174, 10, -2 },
                  { 181, 10, -2 },
                  { -1194, 10, -2 },
                  { -8, 10, -2 },
                  { 231, 10, -2 },
                  { -26, 10, -2 },
                  { 196, 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 { 1311054, 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 { 3132, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.05.05"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              31,
              23,
              17,
              11,
              22,
              27,
              18,
              34,
              25,
              5,
              7,
              35,
              20,
              10,
              29,
              24,
              9,
              13,
              28,
              32,
              33,
              12,
              1,
              26,
              3,
              19,
              6,
              21,
              30,
              15,
              14,
              8,
              16,
              2
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.36",
          "10 0.41",
          "11 0.1",
          "13 0.08",
          "14 -0.15",
          "15 0.31",
          "16 -0.15",
          "17 0.62",
          "18 -0.15",
          "19 -0.15",
          "2 -0.84",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 -0.15",
          "29 -0.15",
          "3 -0.84",
          "30 -0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.62",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.37",
          "7 0.37",
          "8 0.37",
          "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 { 52, 10, -1 }
      },
      {
        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 3 cation",
          "3 2 4 10 cation",
          "3 4 5 17 cation",
          "6 11 13 14 18 19 21 rings",
          "6 12 15 16 20 22 24 rings",
          "6 2 3 6 7 8 9 rings",
          "6 23 25 26 28 29 30 rings",
          "6 4 5 10 12 15 17 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 1
    }
  }
}