PC-Compounds ::= {
  {
    id {
      id cid 54664623
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        15,
        55,
        16,
        18,
        22,
        32,
        35,
        10,
        12,
        16,
        13,
        14,
        22,
        18,
        27,
        28,
        10,
        11,
        13,
        36,
        14,
        37,
        12,
        15,
        38,
        18,
        39,
        40,
        41,
        19,
        42,
        43,
        17,
        20,
        21,
        44,
        26,
        45,
        23,
        46,
        47,
        24,
        48,
        49,
        25,
        24,
        50,
        51,
        52,
        53,
        26,
        29,
        54,
        56,
        57,
        58,
        59,
        60,
        61,
        30,
        31,
        32,
        62,
        33,
        63,
        34,
        34,
        64,
        65,
        66,
        67,
        68
      },
      order {
        single,
        single,
        double,
        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,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 13,
        bottom 11,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 14,
        bottom 9,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 12,
        bottom 15,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 11,
        bottom 18,
        below 39,
        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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { -37547, 10, -4 },
              { -23807, 10, -4 },
              { -12506, 10, -4 },
              { 26511, 10, -4 },
              { 64784, 10, -4 },
              { -23349, 10, -4 },
              { 6722, 10, -4 },
              { -26442, 10, -4 },
              { -15036, 10, -4 },
              { -1472, 10, -3 },
              { -2739, 10, -3 },
              { -29204, 10, -4 },
              { -1795, 10, -4 },
              { -269, 10, -4 },
              { -39693, 10, -4 },
              { -27202, 10, -4 },
              { -36143, 10, -4 },
              { -21936, 10, -4 },
              { 6085, 10, -4 },
              { -50852, 10, -4 },
              { -34106, 10, -4 },
              { 20307, 10, -4 },
              { -57159, 10, -4 },
              { -45593, 10, -4 },
              { 2736, 10, -3 },
              { 2021, 10, -3 },
              { -17554, 10, -4 },
              { -40393, 10, -4 },
              { 41721, 10, -4 },
              { 46509, 10, -4 },
              { 50531, 10, -4 },
              { 60108, 10, -4 },
              { 64129, 10, -4 },
              { 68918, 10, -4 },
              { 78799, 10, -4 },
              { -15462, 10, -4 },
              { -18461, 10, -4 },
              { -25711, 10, -4 },
              { -39734, 10, -4 },
              { -2646, 10, -4 },
              { 2942, 10, -4 },
              { -41544, 10, -4 },
              { -48596, 10, -4 },
              { -33992, 10, -4 },
              { 995, 10, -4 },
              { -55982, 10, -4 },
              { -51922, 10, -4 },
              { -24362, 10, -4 },
              { -3509, 10, -3 },
              { -65289, 10, -4 },
              { -6124, 10, -3 },
              { -47699, 10, -4 },
              { -43338, 10, -4 },
              { 24749, 10, -4 },
              { -4549, 10, -3 },
              { -18138, 10, -4 },
              { -7238, 10, -4 },
              { -20696, 10, -4 },
              { -43376, 10, -4 },
              { -471, 10, -2 },
              { -4129, 10, -3 },
              { 39729, 10, -4 },
              { 47008, 10, -4 },
              { 70983, 10, -4 },
              { 7959, 10, -3 },
              { 80761, 10, -4 },
              { 81938, 10, -4 },
              { 84629, 10, -4 }
            },
            y {
              { -33862, 10, -4 },
              { 24836, 10, -4 },
              { -3007, 10, -4 },
              { -20115, 10, -4 },
              { 209, 10, -4 },
              { 2519, 10, -4 },
              { -9892, 10, -4 },
              { -20709, 10, -4 },
              { -17372, 10, -4 },
              { -1955, 10, -4 },
              { -20877, 10, -4 },
              { -8781, 10, -4 },
              { -21662, 10, -4 },
              { 1307, 10, -4 },
              { -22689, 10, -4 },
              { 15813, 10, -4 },
              { 18955, 10, -4 },
              { -10505, 10, -4 },
              { 12935, 10, -4 },
              { 17822, 10, -4 },
              { 3339, 10, -3 },
              { -10073, 10, -4 },
              { 31314, 10, -4 },
              { 41113, 10, -4 },
              { 318, 10, -3 },
              { 13814, 10, -4 },
              { -27804, 10, -4 },
              { -25025, 10, -4 },
              { 4573, 10, -4 },
              { 1697, 10, -4 },
              { 8768, 10, -4 },
              { 3015, 10, -4 },
              { 10089, 10, -4 },
              { 7209, 10, -4 },
              { 1771, 10, -4 },
              { -21477, 10, -4 },
              { 2053, 10, -4 },
              { -30291, 10, -4 },
              { -6697, 10, -4 },
              { -24829, 10, -4 },
              { -29835, 10, -4 },
              { -13878, 10, -4 },
              { -24616, 10, -4 },
              { 12453, 10, -4 },
              { 21835, 10, -4 },
              { 981, 10, -3 },
              { 1568, 10, -3 },
              { 37685, 10, -4 },
              { 33856, 10, -4 },
              { 33865, 10, -4 },
              { 31151, 10, -4 },
              { 50461, 10, -4 },
              { 43503, 10, -4 },
              { 23603, 10, -4 },
              { -34855, 10, -4 },
              { -38522, 10, -4 },
              { -24435, 10, -4 },
              { -25828, 10, -4 },
              { -26907, 10, -4 },
              { -17461, 10, -4 },
              { -34277, 10, -4 },
              { -1533, 10, -4 },
              { 11003, 10, -4 },
              { 13344, 10, -4 },
              { 8442, 10, -4 },
              { -881, 10, -4 },
              { 12184, 10, -4 },
              { -5126, 10, -4 }
            },
            z {
              { -24623, 10, -4 },
              { -11478, 10, -4 },
              { 17681, 10, -4 },
              { -3576, 10, -4 },
              { 22385, 10, -4 },
              { -5169, 10, -4 },
              { -9855, 10, -4 },
              { 23399, 10, -4 },
              { -15692, 10, -4 },
              { -16143, 10, -4 },
              { -7253, 10, -4 },
              { 2011, 10, -4 },
              { -9292, 10, -4 },
              { -13777, 10, -4 },
              { -16189, 10, -4 },
              { -3798, 10, -4 },
              { 7807, 10, -4 },
              { 15016, 10, -4 },
              { -15604, 10, -4 },
              { 3644, 10, -4 },
              { 12435, 10, -4 },
              { -7028, 10, -4 },
              { 6923, 10, -4 },
              { 6109, 10, -4 },
              { -8658, 10, -4 },
              { -12789, 10, -4 },
              { 32513, 10, -4 },
              { 23652, 10, -4 },
              { -5683, 10, -4 },
              { 7099, 10, -4 },
              { -15651, 10, -4 },
              { 9914, 10, -4 },
              { -12836, 10, -4 },
              { -55, 10, -4 },
              { 24564, 10, -4 },
              { -25853, 10, -4 },
              { -25625, 10, -4 },
              { -189, 10, -3 },
              { 3888, 10, -4 },
              { 115, 10, -3 },
              { -14843, 10, -4 },
              { -22425, 10, -4 },
              { -10112, 10, -4 },
              { 16309, 10, -4 },
              { -19082, 10, -4 },
              { 9074, 10, -4 },
              { -7059, 10, -4 },
              { 9904, 10, -4 },
              { 23359, 10, -4 },
              { 65, 10, -4 },
              { 171, 10, -2 },
              { 11382, 10, -4 },
              { -4347, 10, -4 },
              { -1405, 10, -3 },
              { -30142, 10, -4 },
              { 30418, 10, -4 },
              { 31175, 10, -4 },
              { 42799, 10, -4 },
              { 34012, 10, -4 },
              { 19558, 10, -4 },
              { 17894, 10, -4 },
              { 14969, 10, -4 },
              { -25693, 10, -4 },
              { -20608, 10, -4 },
              { 144, 10, -3 },
              { 35004, 10, -4 },
              { 23268, 10, -4 },
              { 18365, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "03421DAF00000001"
              },
              {
                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 { 1194721, 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 { 56379, 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 {
                  "10305334 12 17967253070444569987",
                  "11036077 4 17821730533107076441",
                  "11443803 9 18341039724025560001",
                  "11479125 193 17339585699520573161",
                  "11552529 35 17606413304500634882",
                  "11578080 2 17988639645083028915",
                  "12107183 9 18124873457103065566",
                  "12422481 6 18042682811290255852",
                  "12633257 1 17531258252725457420",
                  "12655364 131 17897147057648050019",
                  "12788726 201 18340480154053437663",
                  "13103583 49 17748831821591011472",
                  "13560911 23 18334850676041533936",
                  "13911987 19 14979945965660176477",
                  "13941219 33 16298392344437644368",
                  "14020679 6 18187374211371973712",
                  "14068700 675 18196080264984053663",
                  "14856354 85 17749967638614368230",
                  "14950920 106 17895481435450658448",
                  "15324884 4 17838660745038983519",
                  "15336146 87 17845087562175905572",
                  "15513586 35 17970923377681917036",
                  "15799311 1 17022906731784397890",
                  "16067690 210 18269537395823186088",
                  "16114785 44 18342182155161597203",
                  "16993427 108 17753338861472226971",
                  "16994733 274 17559401245709625137",
                  "21033648 29 18202568367399355024",
                  "23522609 53 18187380843840878132",
                  "23569914 2 16555044712638887144",
                  "3383291 50 18273212015243009549",
                  "376196 1 17836096567943139557",
                  "4112364 45 17683244656220810849",
                  "469060 322 18129949008244193806",
                  "484985 159 17530968033538282419",
                  "5104073 3 18336823105317330050",
                  "57527293 21 17168154442379638414",
                  "6086070 43 17489582338896647594",
                  "7288768 16 18264217907027948809",
                  "9981440 41 18271534096069316987"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67599, 10, -2 },
                  { 158, 10, -1 },
                  { 386, 10, -2 },
                  { 261, 10, -2 },
                  { 3106, 10, -2 },
                  { 108, 10, -2 },
                  { 146, 10, -2 },
                  { 802, 10, -2 },
                  { 731, 10, -2 },
                  { -931, 10, -2 },
                  { 82, 10, -2 },
                  { 1, 10, -1 },
                  { -198, 10, -2 },
                  { -136, 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 { 1469423, 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 { 3719, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              20,
              8,
              14,
              15,
              24,
              19,
              4,
              16,
              3,
              5,
              10,
              21,
              18,
              17,
              12,
              23,
              7,
              13,
              22,
              9,
              2,
              11,
              6
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.68",
          "10 0.44",
          "12 0.36",
          "13 0.3",
          "14 -0.03",
          "15 0.28",
          "16 0.57",
          "17 0.06",
          "18 0.57",
          "19 -0.15",
          "2 -0.57",
          "22 0.62",
          "25 -0.01",
          "26 -0.15",
          "27 0.3",
          "28 0.3",
          "29 0.03",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 -0.15",
          "34 -0.15",
          "35 0.28",
          "4 -0.57",
          "45 0.15",
          "5 -0.36",
          "54 0.15",
          "55 0.4",
          "6 -0.66",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "7 -0.47",
          "8 -0.66"
        }
      },
      {
        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 { 88, 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 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 17 20 21 23 24 rings",
          "5 6 9 10 11 12 rings",
          "5 7 9 10 13 14 rings",
          "6 29 30 31 32 33 34 rings",
          "6 7 14 19 22 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}