PC-Compounds ::= {
  {
    id {
      id cid 51360361
    },
    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,
        61,
        62
      },
      element {
        s,
        o,
        n,
        n,
        n,
        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,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        24,
        24,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33
      },
      aid2 {
        23,
        31,
        25,
        13,
        14,
        16,
        10,
        24,
        25,
        6,
        15,
        21,
        9,
        9,
        21,
        25,
        26,
        55,
        11,
        12,
        34,
        13,
        35,
        36,
        14,
        37,
        38,
        39,
        40,
        41,
        42,
        17,
        18,
        43,
        21,
        23,
        44,
        19,
        45,
        46,
        20,
        47,
        48,
        22,
        49,
        50,
        22,
        51,
        52,
        53,
        54,
        27,
        26,
        28,
        29,
        30,
        56,
        32,
        57,
        33,
        58,
        31,
        59,
        60,
        33,
        61,
        62
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 3,
        top 21,
        bottom 23,
        below 44,
        parity any,
        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,
          61,
          62
        },
        conformers {
          {
            x {
              { 30224, 10, -4 },
              { -36725, 10, -4 },
              { 4444, 10, -4 },
              { -37191, 10, -4 },
              { 33911, 10, -4 },
              { 39832, 10, -4 },
              { 28125, 10, -4 },
              { -56662, 10, -4 },
              { 36255, 10, -4 },
              { -23231, 10, -4 },
              { -14917, 10, -4 },
              { -17988, 10, -4 },
              { 21, 10, -4 },
              { -295, 10, -3 },
              { 35621, 10, -4 },
              { 18836, 10, -4 },
              { 37096, 10, -4 },
              { 47369, 10, -4 },
              { 38718, 10, -4 },
              { 48951, 10, -4 },
              { 26805, 10, -4 },
              { 50321, 10, -4 },
              { 24043, 10, -4 },
              { -47508, 10, -4 },
              { -42647, 10, -4 },
              { -59452, 10, -4 },
              { 24585, 10, -4 },
              { -47204, 10, -4 },
              { -71593, 10, -4 },
              { 30151, 10, -4 },
              { 33648, 10, -4 },
              { -59414, 10, -4 },
              { -71474, 10, -4 },
              { -21974, 10, -4 },
              { -16577, 10, -4 },
              { -18018, 10, -4 },
              { -23282, 10, -4 },
              { -19919, 10, -4 },
              { 2071, 10, -4 },
              { 5055, 10, -4 },
              { -46, 10, -4 },
              { -1052, 10, -4 },
              { 26224, 10, -4 },
              { 20419, 10, -4 },
              { 28337, 10, -4 },
              { 45823, 10, -4 },
              { 56657, 10, -4 },
              { 45876, 10, -4 },
              { 40359, 10, -4 },
              { 29436, 10, -4 },
              { 4025, 10, -3 },
              { 57753, 10, -4 },
              { 59769, 10, -4 },
              { 50785, 10, -4 },
              { -63576, 10, -4 },
              { 21142, 10, -4 },
              { -38056, 10, -4 },
              { -80844, 10, -4 },
              { 31511, 10, -4 },
              { 38048, 10, -4 },
              { -59642, 10, -4 },
              { -80801, 10, -4 }
            },
            y {
              { 22017, 10, -4 },
              { 20522, 10, -4 },
              { 942, 10, -3 },
              { 1731, 10, -4 },
              { -6745, 10, -4 },
              { -7631, 10, -4 },
              { 11288, 10, -4 },
              { 9143, 10, -4 },
              { 3424, 10, -4 },
              { 333, 10, -4 },
              { -2496, 10, -4 },
              { 12811, 10, -4 },
              { -2989, 10, -4 },
              { 11802, 10, -4 },
              { -17674, 10, -4 },
              { 8992, 10, -4 },
              { -31557, 10, -4 },
              { -14749, 10, -4 },
              { -4249, 10, -3 },
              { -25752, 10, -4 },
              { 4808, 10, -4 },
              { -39515, 10, -4 },
              { 21978, 10, -4 },
              { -6469, 10, -4 },
              { 11641, 10, -4 },
              { -1854, 10, -4 },
              { 34468, 10, -4 },
              { -17328, 10, -4 },
              { -7783, 10, -4 },
              { 44199, 10, -4 },
              { 38775, 10, -4 },
              { -2352, 10, -3 },
              { -18799, 10, -4 },
              { -8153, 10, -4 },
              { 516, 10, -3 },
              { -12033, 10, -4 },
              { 14173, 10, -4 },
              { 21845, 10, -4 },
              { -11717, 10, -4 },
              { -4623, 10, -4 },
              { 21274, 10, -4 },
              { 3824, 10, -4 },
              { -17729, 10, -4 },
              { 1298, 10, -4 },
              { -33748, 10, -4 },
              { -31762, 10, -4 },
              { -1382, 10, -3 },
              { -5129, 10, -4 },
              { -52141, 10, -4 },
              { -43386, 10, -4 },
              { -25693, 10, -4 },
              { -23693, 10, -4 },
              { -40016, 10, -4 },
              { -47204, 10, -4 },
              { 14403, 10, -4 },
              { 36611, 10, -4 },
              { -21101, 10, -4 },
              { -4146, 10, -4 },
              { 54647, 10, -4 },
              { 43853, 10, -4 },
              { -32115, 10, -4 },
              { -23828, 10, -4 }
            },
            z {
              { 23375, 10, -4 },
              { -16292, 10, -4 },
              { -1161, 10, -4 },
              { -1732, 10, -4 },
              { -11623, 10, -4 },
              { -23614, 10, -4 },
              { -22186, 10, -4 },
              { -10615, 10, -4 },
              { -30033, 10, -4 },
              { 1588, 10, -4 },
              { -10923, 10, -4 },
              { 87, 10, -2 },
              { -767, 10, -3 },
              { 11313, 10, -4 },
              { -1229, 10, -4 },
              { 1425, 10, -4 },
              { -77, 10, -2 },
              { 8269, 10, -4 },
              { 2847, 10, -4 },
              { 18749, 10, -4 },
              { -10842, 10, -4 },
              { 12301, 10, -4 },
              { 7405, 10, -4 },
              { 3005, 10, -4 },
              { -1032, 10, -3 },
              { -2496, 10, -4 },
              { 1622, 10, -4 },
              { 11504, 10, -4 },
              { 179, 10, -4 },
              { 10417, 10, -4 },
              { 22587, 10, -4 },
              { 14375, 10, -4 },
              { 8776, 10, -4 },
              { 8407, 10, -4 },
              { -18599, 10, -4 },
              { -15374, 10, -4 },
              { 18213, 10, -4 },
              { 2788, 10, -4 },
              { -1328, 10, -4 },
              { -17258, 10, -4 },
              { 15976, 10, -4 },
              { 18617, 10, -4 },
              { 4397, 10, -4 },
              { 9083, 10, -4 },
              { -13928, 10, -4 },
              { -14352, 10, -4 },
              { 2493, 10, -4 },
              { 13289, 10, -4 },
              { -2078, 10, -4 },
              { 8623, 10, -4 },
              { 25428, 10, -4 },
              { 24943, 10, -4 },
              { 6749, 10, -4 },
              { 20096, 10, -4 },
              { -15817, 10, -4 },
              { -8415, 10, -4 },
              { 159, 10, -2 },
              { -413, 10, -3 },
              { 7946, 10, -4 },
              { 31053, 10, -4 },
              { 21028, 10, -4 },
              { 11201, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030FB26900000001"
              },
              {
                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 { 666356, 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 { 50852, 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 {
                  "10169797 241 18342185500096958895",
                  "10369192 42 17908136929829380476",
                  "11443803 9 16734967880901630572",
                  "11991303 11 17617948367356918628",
                  "12616971 3 17275102843260208733",
                  "12717326 69 18118388769076215738",
                  "13533116 47 18409167731528883491",
                  "13636023 20 17458624446460491566",
                  "13782708 43 18410012152850110007",
                  "13955234 65 18271240633585974968",
                  "14347332 77 18186523172903842495",
                  "14910302 57 18040710386108713071",
                  "15082195 135 17749678488594396997",
                  "15475509 35 18408041822853089554",
                  "17844677 252 18201445792019037929",
                  "17909252 39 18408326579189628001",
                  "20369508 70 18343022181627999548",
                  "21049683 271 18409451384798142724",
                  "21130935 74 18339083796183076667",
                  "21344244 78 17703782605154788792",
                  "21421861 104 18059570334587035536",
                  "21703447 108 18273217516706434168",
                  "23559900 14 18113614565355548197",
                  "244849 19 18117813595455907269",
                  "3004659 81 18041286473982607654",
                  "3178227 256 18270394018908473808",
                  "32027 91 18337101281574515115",
                  "34797466 226 16950572129393030175",
                  "376196 1 17126761312823515296",
                  "394071 54 17489866051155921274",
                  "439807 62 18186809063128506459",
                  "5104073 3 18201444679622405057",
                  "513532 50 16878223155962643980",
                  "613672 6 17986385586285227990",
                  "6669772 16 18269551813542256658",
                  "6697151 62 18124568951883583309",
                  "9841814 1 18131355198286160844",
                  "9962374 69 17703789249453403807"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64224, 10, -2 },
                  { 1647, 10, -2 },
                  { 5, 10, 0 },
                  { 214, 10, -2 },
                  { 2947, 10, -2 },
                  { 14, 10, -2 },
                  { 66, 10, -2 },
                  { -1137, 10, -2 },
                  { -306, 10, -2 },
                  { -1047, 10, -2 },
                  { -295, 10, -2 },
                  { -252, 10, -2 },
                  { 52, 10, -2 },
                  { 23, 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 { 1379911, 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 { 3562, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              22,
              122,
              55,
              89,
              44,
              24,
              77,
              97,
              135,
              79,
              100,
              35,
              114,
              108,
              94,
              59,
              133,
              76,
              129,
              75,
              112,
              51,
              54,
              21,
              98,
              42,
              117,
              52,
              125,
              131,
              107,
              62,
              27,
              29,
              126,
              56,
              60,
              30,
              88,
              99,
              41,
              10,
              48,
              26,
              81,
              128,
              96,
              109,
              50,
              101,
              16,
              43,
              130,
              93,
              102,
              110,
              49,
              64,
              82,
              91,
              104,
              120,
              127,
              36,
              34,
              80,
              119,
              73,
              8,
              121,
              65,
              95,
              103,
              118,
              47,
              38,
              70,
              83,
              87,
              3,
              6,
              63,
              46,
              32,
              72,
              105,
              45,
              58,
              132,
              9,
              17,
              71,
              67,
              90,
              124,
              92,
              33,
              106,
              74,
              123,
              57,
              39,
              61,
              28,
              86,
              84,
              134,
              69,
              11,
              115,
              31,
              66,
              2,
              5,
              40,
              19,
              7,
              85,
              12,
              111,
              4,
              68,
              13,
              25,
              116,
              37,
              18,
              14,
              78,
              53,
              15,
              20,
              113,
              23
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.3",
          "13 0.27",
          "14 0.27",
          "15 0.26",
          "16 0.63",
          "2 -0.57",
          "21 0.01",
          "23 -0.14",
          "24 0.12",
          "25 0.69",
          "26 0.12",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.81",
          "30 -0.15",
          "31 -0.11",
          "32 -0.15",
          "33 -0.15",
          "4 -0.48",
          "5 0.31",
          "55 0.37",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.42",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.34",
          "8 -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 { 74, 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 {
          "10",
          "1 2 acceptor",
          "1 3 cation",
          "1 8 donor",
          "3 5 7 21 cation",
          "5 1 23 27 30 31 rings",
          "5 4 8 24 25 26 rings",
          "5 5 6 7 9 21 rings",
          "6 15 17 18 19 20 22 rings",
          "6 24 26 28 29 32 33 rings",
          "6 3 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}