PC-Compounds ::= {
  {
    id {
      id cid 66509212
    },
    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,
        73
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        26,
        72,
        27,
        73,
        4,
        5,
        8,
        11,
        6,
        9,
        30,
        7,
        10,
        31,
        7,
        32,
        33,
        34,
        35,
        12,
        36,
        37,
        14,
        15,
        38,
        13,
        16,
        39,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        17,
        46,
        47,
        48,
        49,
        50,
        19,
        51,
        18,
        52,
        53,
        20,
        54,
        55,
        21,
        56,
        24,
        25,
        57,
        22,
        23,
        26,
        58,
        59,
        27,
        29,
        60,
        61,
        62,
        63,
        64,
        65,
        28,
        66,
        28,
        67,
        68,
        69,
        70,
        71
      },
      order {
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 8,
        bottom 5,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 9,
        bottom 6,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 7,
        bottom 10,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 14,
        bottom 15,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 1,
        top 22,
        bottom 28,
        below 66,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 2,
        top 23,
        bottom 28,
        below 67,
        parity any,
        type tetrahedral
      },
      planar {
        left 10,
        ltop 5,
        lbottom 13,
        right 16,
        rtop 51,
        rbottom 19,
        parity opposite,
        type planar
      },
      planar {
        left 19,
        ltop 16,
        lbottom 56,
        right 21,
        rtop 22,
        rbottom 23,
        parity same,
        type planar
      }
    },
    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,
          73
        },
        conformers {
          {
            x {
              { -65185, 10, -4 },
              { -54036, 10, -4 },
              { 13293, 10, -4 },
              { 26745, 10, -4 },
              { 4332, 10, -4 },
              { 22785, 10, -4 },
              { 7773, 10, -4 },
              { 13277, 10, -4 },
              { 37724, 10, -4 },
              { -9806, 10, -4 },
              { 8717, 10, -4 },
              { -996, 10, -4 },
              { -10685, 10, -4 },
              { 48697, 10, -4 },
              { 44089, 10, -4 },
              { -20675, 10, -4 },
              { 55409, 10, -4 },
              { 65865, 10, -4 },
              { -34068, 10, -4 },
              { 73484, 10, -4 },
              { -44959, 10, -4 },
              { -58904, 10, -4 },
              { -4428, 10, -3 },
              { 84081, 10, -4 },
              { 63576, 10, -4 },
              { -68486, 10, -4 },
              { -5355, 10, -3 },
              { -67897, 10, -4 },
              { -36322, 10, -4 },
              { 30425, 10, -4 },
              { 7961, 10, -4 },
              { 24167, 10, -4 },
              { 2844, 10, -3 },
              { 5725, 10, -4 },
              { 2113, 10, -4 },
              { 17929, 10, -4 },
              { 19003, 10, -4 },
              { 33765, 10, -4 },
              { 9998, 10, -4 },
              { -1847, 10, -4 },
              { 14387, 10, -4 },
              { -4938, 10, -4 },
              { -618, 10, -4 },
              { -8022, 10, -4 },
              { -20513, 10, -4 },
              { 44705, 10, -4 },
              { 56388, 10, -4 },
              { 53739, 10, -4 },
              { 37898, 10, -4 },
              { 45807, 10, -4 },
              { -19062, 10, -4 },
              { 60412, 10, -4 },
              { 47971, 10, -4 },
              { 60942, 10, -4 },
              { 73207, 10, -4 },
              { -35843, 10, -4 },
              { 78562, 10, -4 },
              { -62755, 10, -4 },
              { -58663, 10, -4 },
              { 79551, 10, -4 },
              { 89539, 10, -4 },
              { 91355, 10, -4 },
              { 57352, 10, -4 },
              { 68899, 10, -4 },
              { 57004, 10, -4 },
              { -78737, 10, -4 },
              { -49747, 10, -4 },
              { -7406, 10, -3 },
              { -72216, 10, -4 },
              { -35897, 10, -4 },
              { -30265, 10, -4 },
              { -65781, 10, -4 },
              { -59722, 10, -4 }
            },
            y {
              { 466, 10, -3 },
              { 33076, 10, -4 },
              { -15274, 10, -4 },
              { -7626, 10, -4 },
              { -5212, 10, -4 },
              { 7082, 10, -4 },
              { 8197, 10, -4 },
              { -28639, 10, -4 },
              { -12574, 10, -4 },
              { -10235, 10, -4 },
              { -17682, 10, -4 },
              { -34067, 10, -4 },
              { -23726, 10, -4 },
              { -1995, 10, -4 },
              { -2529, 10, -3 },
              { -3722, 10, -4 },
              { 2914, 10, -4 },
              { 13896, 10, -4 },
              { -888, 10, -3 },
              { 18798, 10, -4 },
              { -2359, 10, -4 },
              { -7872, 10, -4 },
              { 1067, 10, -3 },
              { 29287, 10, -4 },
              { 2454, 10, -3 },
              { 2441, 10, -4 },
              { 21071, 10, -4 },
              { 1575, 10, -3 },
              { 12773, 10, -4 },
              { -8015, 10, -4 },
              { -446, 10, -3 },
              { 10045, 10, -4 },
              { 14055, 10, -4 },
              { 16613, 10, -4 },
              { 9881, 10, -4 },
              { -27338, 10, -4 },
              { -36321, 10, -4 },
              { -14973, 10, -4 },
              { -8828, 10, -4 },
              { -20474, 10, -4 },
              { -25851, 10, -4 },
              { -37583, 10, -4 },
              { -42856, 10, -4 },
              { -2223, 10, -3 },
              { -28412, 10, -4 },
              { 6541, 10, -4 },
              { -6311, 10, -4 },
              { -27342, 10, -4 },
              { -34052, 10, -4 },
              { -24645, 10, -4 },
              { 6134, 10, -4 },
              { -55, 10, -2 },
              { 6634, 10, -4 },
              { 22452, 10, -4 },
              { 10145, 10, -4 },
              { -18369, 10, -4 },
              { 10227, 10, -4 },
              { -11033, 10, -4 },
              { -16789, 10, -4 },
              { 38205, 10, -4 },
              { 32369, 10, -4 },
              { 25261, 10, -4 },
              { 32377, 10, -4 },
              { 28923, 10, -4 },
              { 16787, 10, -4 },
              { -1421, 10, -4 },
              { 23774, 10, -4 },
              { 23231, 10, -4 },
              { 1458, 10, -3 },
              { 22435, 10, -4 },
              { 4926, 10, -4 },
              { -3895, 10, -4 },
              { 3938, 10, -3 }
            },
            z {
              { 20501, 10, -4 },
              { -9513, 10, -4 },
              { -2631, 10, -4 },
              { -2103, 10, -4 },
              { 5005, 10, -4 },
              { -4748, 10, -4 },
              { -1505, 10, -4 },
              { 5065, 10, -4 },
              { -11411, 10, -4 },
              { 614, 10, -3 },
              { -17247, 10, -4 },
              { 7011, 10, -4 },
              { 12977, 10, -4 },
              { -13889, 10, -4 },
              { -5667, 10, -4 },
              { 1771, 10, -4 },
              { -1022, 10, -4 },
              { -3379, 10, -4 },
              { 3148, 10, -4 },
              { 908, 10, -3 },
              { -1227, 10, -4 },
              { 735, 10, -4 },
              { -7846, 10, -4 },
              { 5703, 10, -4 },
              { 1925, 10, -3 },
              { 6803, 10, -4 },
              { -1838, 10, -4 },
              { -695, 10, -4 },
              { -18467, 10, -4 },
              { 8261, 10, -4 },
              { 15396, 10, -4 },
              { -15198, 10, -4 },
              { 15, 10, -2 },
              { 5196, 10, -4 },
              { -10737, 10, -4 },
              { 14918, 10, -4 },
              { -175, 10, -4 },
              { -21333, 10, -4 },
              { -23556, 10, -4 },
              { -17871, 10, -4 },
              { -21848, 10, -4 },
              { -2602, 10, -4 },
              { 13559, 10, -4 },
              { 23531, 10, -4 },
              { 13097, 10, -4 },
              { -19467, 10, -4 },
              { -20435, 10, -4 },
              { -10446, 10, -4 },
              { -7674, 10, -4 },
              { 5125, 10, -4 },
              { -2369, 10, -4 },
              { 3916, 10, -4 },
              { 6023, 10, -4 },
              { -8189, 10, -4 },
              { -1063, 10, -3 },
              { 8023, 10, -4 },
              { 13676, 10, -4 },
              { -9048, 10, -4 },
              { 712, 10, -3 },
              { 124, 10, -3 },
              { 14682, 10, -4 },
              { -1423, 10, -4 },
              { 14798, 10, -4 },
              { 27766, 10, -4 },
              { 233, 10, -2 },
              { 6537, 10, -4 },
              { 8095, 10, -4 },
              { 4452, 10, -4 },
              { -10724, 10, -4 },
              { -23384, 10, -4 },
              { -22895, 10, -4 },
              { 25083, 10, -4 },
              { -4771, 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 "03F6D99C00000003"
              },
              {
                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 { 832884, 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 { 50806, 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 {
                  "10 15 17749392602591339948",
                  "10006869 2 18342451522830559552",
                  "10369192 42 18410291423811882805",
                  "10835480 77 18343021103527962928",
                  "11135609 201 18335696148505361803",
                  "12035758 1 18040435520706979924",
                  "12788726 201 17628915630570557329",
                  "12838862 33 17822001009527266341",
                  "13540713 4 18339098068059090646",
                  "13782708 43 8142085355733563768",
                  "14556957 393 15769509706588589824",
                  "15183329 4 16988561265175809101",
                  "15510800 12 8790886302096213233",
                  "18608769 82 18334585672385586427",
                  "20554085 129 18272359898269472946",
                  "21033648 144 18272936045966180703",
                  "21033648 29 18260553333387767306",
                  "21315759 40 14345799365685314929",
                  "21424621 283 18408321081826641610",
                  "21521721 280 18343588425468103850",
                  "21585481 104 15912788093306700496",
                  "24771293 8 18337388344261538468",
                  "2838139 119 18411694422181854828",
                  "2916195 48 18407761417491605087",
                  "34797466 226 17561091280394546158",
                  "4093350 32 17632866313135135668",
                  "4169191 19 18273216408493965328",
                  "4340502 62 18260547818977027846",
                  "504579 68 14548743919595882360",
                  "5104073 3 17532658932398250099",
                  "5758199 1 18411703200809982737"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58507, 10, -2 },
                  { 2144, 10, -2 },
                  { 347, 10, -2 },
                  { 143, 10, -2 },
                  { 815, 10, -2 },
                  { 28, 10, -2 },
                  { -3, 10, -2 },
                  { -2231, 10, -2 },
                  { -414, 10, -2 },
                  { 254, 10, -2 },
                  { -5, 10, -1 },
                  { 14, 10, -2 },
                  { -17, 10, -2 },
                  { 316, 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 { 1199103, 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 { 3385, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              74,
              44,
              39,
              83,
              7,
              72,
              56,
              40,
              28,
              81,
              66,
              43,
              36,
              9,
              17,
              24,
              87,
              59,
              52,
              93,
              89,
              42,
              69,
              32,
              67,
              62,
              50,
              51,
              10,
              45,
              12,
              27,
              8,
              55,
              86,
              31,
              21,
              79,
              63,
              85,
              73,
              88,
              92,
              91,
              49,
              6,
              82,
              22,
              29,
              35,
              48,
              84,
              26,
              58,
              37,
              60,
              38,
              23,
              53,
              1,
              77,
              34,
              14,
              47,
              76,
              64,
              54,
              25,
              19,
              78,
              46,
              20,
              33,
              70,
              16,
              4,
              11,
              15,
              30,
              68,
              5,
              57,
              75,
              80,
              65,
              90,
              18,
              2,
              13,
              71,
              41,
              61
            }
          }
        }
      }
    },
    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 {
          "19",
          "1 -0.68",
          "10 -0.28",
          "13 0.14",
          "16 -0.15",
          "19 -0.15",
          "2 -0.68",
          "21 -0.14",
          "22 0.14",
          "23 -0.14",
          "26 0.28",
          "27 0.42",
          "29 -0.3",
          "5 0.14",
          "51 0.15",
          "56 0.15",
          "70 0.15",
          "71 0.15",
          "72 0.4",
          "73 0.4"
        }
      },
      {
        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 { 8, 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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "3 20 24 25 hydrophobe",
          "5 3 4 5 6 7 rings",
          "5 9 14 17 18 20 hydrophobe",
          "6 21 22 23 26 27 28 rings",
          "6 3 5 8 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 6,
      atom-chiral-def 3,
      atom-chiral-undef 3,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}