PC-Compounds ::= {
  {
    id {
      id cid 51626010
    },
    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,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      element {
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        36,
        36,
        36
      },
      aid2 {
        25,
        31,
        27,
        34,
        35,
        36,
        10,
        15,
        16,
        17,
        18,
        19,
        8,
        21,
        24,
        9,
        21,
        9,
        11,
        12,
        37,
        13,
        38,
        39,
        14,
        40,
        41,
        14,
        42,
        43,
        44,
        45,
        17,
        46,
        47,
        18,
        48,
        49,
        50,
        51,
        52,
        53,
        20,
        21,
        54,
        22,
        23,
        25,
        55,
        26,
        56,
        28,
        57,
        58,
        27,
        27,
        59,
        29,
        30,
        32,
        60,
        33,
        61,
        62,
        63,
        64,
        35,
        65,
        35,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 5,
        top 21,
        bottom 20,
        below 54,
        parity counterclockwise,
        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,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { -42897, 10, -4 },
              { -55176, 10, -4 },
              { 29384, 10, -4 },
              { 30034, 10, -4 },
              { 3763, 10, -4 },
              { -13576, 10, -4 },
              { -7901, 10, -4 },
              { -14531, 10, -4 },
              { -11046, 10, -4 },
              { 41211, 10, -4 },
              { 54258, 10, -4 },
              { 44797, 10, -4 },
              { 64951, 10, -4 },
              { 58852, 10, -4 },
              { 17873, 10, -4 },
              { 27665, 10, -4 },
              { 6137, 10, -4 },
              { 15921, 10, -4 },
              { -7425, 10, -4 },
              { -20235, 10, -4 },
              { -9533, 10, -4 },
              { -25809, 10, -4 },
              { -26402, 10, -4 },
              { -16635, 10, -4 },
              { -3755, 10, -3 },
              { -38142, 10, -4 },
              { -43717, 10, -4 },
              { -4372, 10, -4 },
              { -2454, 10, -4 },
              { 5055, 10, -4 },
              { -35971, 10, -4 },
              { 8888, 10, -4 },
              { 16397, 10, -4 },
              { -60842, 10, -4 },
              { 18313, 10, -4 },
              { 30717, 10, -4 },
              { 3896, 10, -3 },
              { 55808, 10, -4 },
              { 54857, 10, -4 },
              { 37934, 10, -4 },
              { 45055, 10, -4 },
              { 74181, 10, -4 },
              { 67432, 10, -4 },
              { 58396, 10, -4 },
              { 64833, 10, -4 },
              { 15237, 10, -4 },
              { 19293, 10, -4 },
              { 25698, 10, -4 },
              { 36402, 10, -4 },
              { -2538, 10, -4 },
              { 8173, 10, -4 },
              { 18579, 10, -4 },
              { 14796, 10, -4 },
              { -464, 10, -3 },
              { -2059, 10, -3 },
              { -22168, 10, -4 },
              { -22705, 10, -4 },
              { -23004, 10, -4 },
              { -42367, 10, -4 },
              { -9729, 10, -4 },
              { 3692, 10, -4 },
              { -2597, 10, -3 },
              { -35767, 10, -4 },
              { -4162, 10, -3 },
              { 9748, 10, -4 },
              { 23697, 10, -4 },
              { -63966, 10, -4 },
              { -54144, 10, -4 },
              { -69891, 10, -4 },
              { 3159, 10, -3 },
              { 40077, 10, -4 },
              { 2265, 10, -3 }
            },
            y {
              { -7821, 10, -4 },
              { -26957, 10, -4 },
              { 48925, 10, -4 },
              { -20667, 10, -4 },
              { -1107, 10, -3 },
              { 1912, 10, -3 },
              { 2001, 10, -4 },
              { 23276, 10, -4 },
              { 12765, 10, -4 },
              { -30032, 10, -4 },
              { -2324, 10, -3 },
              { -36367, 10, -4 },
              { -33411, 10, -4 },
              { -41871, 10, -4 },
              { -27524, 10, -4 },
              { -13998, 10, -4 },
              { -1772, 10, -3 },
              { -4204, 10, -4 },
              { -1716, 10, -4 },
              { -8463, 10, -4 },
              { 6155, 10, -4 },
              { -5053, 10, -4 },
              { -1806, 10, -3 },
              { 27959, 10, -4 },
              { -11237, 10, -4 },
              { -24246, 10, -4 },
              { -20833, 10, -4 },
              { 33549, 10, -4 },
              { 31599, 10, -4 },
              { 40669, 10, -4 },
              { 2074, 10, -4 },
              { 36768, 10, -4 },
              { 45839, 10, -4 },
              { -36649, 10, -4 },
              { 43889, 10, -4 },
              { 46551, 10, -4 },
              { -37991, 10, -4 },
              { -13962, 10, -4 },
              { -2087, 10, -3 },
              { -44338, 10, -4 },
              { -28864, 10, -4 },
              { -28465, 10, -4 },
              { -39819, 10, -4 },
              { -52371, 10, -4 },
              { -41416, 10, -4 },
              { -35761, 10, -4 },
              { -31802, 10, -4 },
              { -21333, 10, -4 },
              { -8125, 10, -4 },
              { -23626, 10, -4 },
              { -10384, 10, -4 },
              { 3975, 10, -4 },
              { 172, 10, -4 },
              { 5584, 10, -4 },
              { 2429, 10, -4 },
              { -20875, 10, -4 },
              { 36244, 10, -4 },
              { 22481, 10, -4 },
              { -3161, 10, -3 },
              { 26096, 10, -4 },
              { 42365, 10, -4 },
              { -1325, 10, -4 },
              { 11727, 10, -4 },
              { 3564, 10, -4 },
              { 34885, 10, -4 },
              { 51391, 10, -4 },
              { -32151, 10, -4 },
              { -45195, 10, -4 },
              { -40484, 10, -4 },
              { 35857, 10, -4 },
              { 51247, 10, -4 },
              { 51315, 10, -4 }
            },
            z {
              { 26958, 10, -4 },
              { 10966, 10, -4 },
              { 16794, 10, -4 },
              { -52, 10, -4 },
              { -7371, 10, -4 },
              { -19554, 10, -4 },
              { -31595, 10, -4 },
              { -32261, 10, -4 },
              { -3958, 10, -3 },
              { -1041, 10, -4 },
              { -5029, 10, -4 },
              { 12347, 10, -4 },
              { -1131, 10, -4 },
              { 10081, 10, -4 },
              { 4487, 10, -4 },
              { -12913, 10, -4 },
              { 5499, 10, -4 },
              { -11905, 10, -4 },
              { -6396, 10, -4 },
              { -1717, 10, -4 },
              { -19245, 10, -4 },
              { 10606, 10, -4 },
              { -9744, 10, -4 },
              { -8609, 10, -4 },
              { 14902, 10, -4 },
              { -5451, 10, -4 },
              { 6873, 10, -4 },
              { -1833, 10, -4 },
              { 11846, 10, -4 },
              { -925, 10, -3 },
              { 34545, 10, -4 },
              { 18106, 10, -4 },
              { -299, 10, -3 },
              { 2167, 10, -4 },
              { 10687, 10, -4 },
              { 30802, 10, -4 },
              { -8295, 10, -4 },
              { 628, 10, -4 },
              { -15697, 10, -4 },
              { 15373, 10, -4 },
              { 20355, 10, -4 },
              { 2058, 10, -4 },
              { -9672, 10, -4 },
              { 6966, 10, -4 },
              { 19239, 10, -4 },
              { -2287, 10, -4 },
              { 14471, 10, -4 },
              { -2085, 10, -3 },
              { -15942, 10, -4 },
              { 8644, 10, -4 },
              { 13423, 10, -4 },
              { -5059, 10, -4 },
              { -21868, 10, -4 },
              { 1294, 10, -4 },
              { 16465, 10, -4 },
              { -1935, 10, -3 },
              { -12466, 10, -4 },
              { -1585, 10, -4 },
              { -12197, 10, -4 },
              { 17752, 10, -4 },
              { -19894, 10, -4 },
              { 37444, 10, -4 },
              { 29369, 10, -4 },
              { 43807, 10, -4 },
              { 28753, 10, -4 },
              { -8816, 10, -4 },
              { -7319, 10, -4 },
              { 727, 10, -4 },
              { 6996, 10, -4 },
              { 33005, 10, -4 },
              { 33999, 10, -4 },
              { 36476, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0313C01A00000001"
              },
              {
                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 { 1095596, 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 { 55831, 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 {
                  "10291535 26 17909815545351244182",
                  "11297750 10 18260817199045959711",
                  "11445158 3 18131062779406187710",
                  "11578080 2 18339080523285829069",
                  "12156800 1 16589125213386129901",
                  "12160290 23 17465407226123244679",
                  "12293681 160 17401734477324862972",
                  "14444916 359 17979347896547024168",
                  "15064986 96 18121195813798281585",
                  "15347590 135 18333444345056651778",
                  "15513586 35 18129649796065122120",
                  "16114785 44 17624407576365618769",
                  "16991981 162 17831569882212633810",
                  "17980427 23 17417821608571461377",
                  "20600515 1 17701282242867430849",
                  "20771845 38 17547248613669057568",
                  "22956985 138 18337110184608813258",
                  "3552219 110 17826834419276590854",
                  "4616759 239 17830148248934495738",
                  "5171179 24 18409719682287226901",
                  "57527306 92 17550080598903014220",
                  "57527585 103 18048287012707790816",
                  "7288768 16 17183064644216697860",
                  "9981440 41 17408503066668461222"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69337, 10, -2 },
                  { 1087, 10, -2 },
                  { 815, 10, -2 },
                  { 306, 10, -2 },
                  { 826, 10, -2 },
                  { 101, 10, -1 },
                  { -77, 10, -2 },
                  { -211, 10, -1 },
                  { 524, 10, -2 },
                  { 64, 10, -1 },
                  { 398, 10, -2 },
                  { -234, 10, -2 },
                  { 27, 10, -1 },
                  { 245, 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 { 1480801, 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 { 3865, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              71,
              127,
              116,
              126,
              104,
              25,
              32,
              106,
              109,
              40,
              62,
              130,
              88,
              101,
              84,
              70,
              111,
              92,
              98,
              121,
              96,
              55,
              67,
              128,
              94,
              108,
              50,
              103,
              46,
              75,
              11,
              33,
              79,
              102,
              131,
              47,
              37,
              68,
              97,
              41,
              17,
              8,
              56,
              58,
              53,
              29,
              124,
              112,
              77,
              61,
              43,
              91,
              89,
              118,
              18,
              87,
              44,
              54,
              115,
              90,
              36,
              65,
              105,
              49,
              72,
              64,
              27,
              73,
              4,
              86,
              110,
              95,
              23,
              10,
              22,
              24,
              66,
              21,
              120,
              51,
              38,
              119,
              7,
              63,
              60,
              78,
              99,
              35,
              34,
              48,
              59,
              15,
              14,
              30,
              13,
              81,
              26,
              20,
              85,
              122,
              42,
              74,
              76,
              28,
              123,
              12,
              80,
              100,
              16,
              93,
              117,
              52,
              69,
              39,
              125,
              107,
              83,
              132,
              113,
              82,
              129,
              31,
              57,
              114,
              9,
              5,
              45,
              2,
              6,
              19,
              3
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.36",
          "10 0.27",
          "15 0.27",
          "16 0.27",
          "17 0.27",
          "18 0.27",
          "19 0.59",
          "2 -0.36",
          "20 -0.14",
          "21 0.01",
          "22 -0.15",
          "23 -0.15",
          "24 0.4",
          "25 0.08",
          "26 -0.15",
          "27 0.08",
          "28 -0.14",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.28",
          "32 -0.15",
          "33 -0.15",
          "34 0.28",
          "35 0.08",
          "36 0.28",
          "4 -0.81",
          "5 -0.81",
          "55 0.15",
          "56 0.15",
          "59 0.15",
          "6 0.31",
          "60 0.15",
          "61 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.34",
          "8 -0.42"
        }
      },
      {
        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 { 112, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "3 6 7 21 cation",
          "5 10 11 12 13 14 rings",
          "5 6 7 8 9 21 rings",
          "6 20 22 23 25 26 27 rings",
          "6 28 29 30 32 33 35 rings",
          "6 4 5 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}