PC-Compounds ::= {
  {
    id {
      id cid 60184116
    },
    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
      },
      element {
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        38,
        39
      },
      aid2 {
        33,
        20,
        57,
        21,
        23,
        27,
        38,
        10,
        15,
        21,
        16,
        17,
        23,
        14,
        19,
        51,
        10,
        11,
        12,
        13,
        40,
        41,
        14,
        18,
        16,
        42,
        43,
        17,
        44,
        45,
        15,
        20,
        46,
        47,
        48,
        49,
        50,
        19,
        22,
        24,
        52,
        53,
        26,
        25,
        54,
        28,
        27,
        55,
        27,
        56,
        29,
        30,
        31,
        32,
        33,
        58,
        34,
        59,
        35,
        60,
        36,
        61,
        37,
        37,
        62,
        39,
        63,
        39,
        64,
        65,
        66,
        67,
        68,
        69
      },
      order {
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 20,
        bottom 14,
        below 46,
        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
        },
        conformers {
          {
            x {
              { 47109, 10, -4 },
              { -37906, 10, -4 },
              { -443, 10, -4 },
              { 24175, 10, -4 },
              { -63186, 10, -4 },
              { -4905, 10, -4 },
              { 18216, 10, -4 },
              { -3849, 10, -3 },
              { -4875, 10, -4 },
              { -153, 10, -4 },
              { -19429, 10, -4 },
              { 3777, 10, -4 },
              { -3193, 10, -4 },
              { -2559, 10, -3 },
              { -19565, 10, -4 },
              { 18126, 10, -4 },
              { 11436, 10, -4 },
              { -29018, 10, -4 },
              { -40852, 10, -4 },
              { -25368, 10, -4 },
              { 3364, 10, -4 },
              { -28866, 10, -4 },
              { 24098, 10, -4 },
              { -52486, 10, -4 },
              { -40418, 10, -4 },
              { 17837, 10, -4 },
              { -52065, 10, -4 },
              { 30684, 10, -4 },
              { 2575, 10, -3 },
              { 23688, 10, -4 },
              { 23413, 10, -4 },
              { 44222, 10, -4 },
              { 39513, 10, -4 },
              { 37452, 10, -4 },
              { 29679, 10, -4 },
              { 50488, 10, -4 },
              { 45365, 10, -4 },
              { -74803, 10, -4 },
              { 43217, 10, -4 },
              { 10678, 10, -4 },
              { -4293, 10, -4 },
              { -812, 10, -4 },
              { 3889, 10, -4 },
              { -8132, 10, -4 },
              { -8143, 10, -4 },
              { -21596, 10, -4 },
              { 23263, 10, -4 },
              { 23797, 10, -4 },
              { 16772, 10, -4 },
              { 11928, 10, -4 },
              { -45234, 10, -4 },
              { -1889, 10, -3 },
              { -26704, 10, -4 },
              { -19886, 10, -4 },
              { -61185, 10, -4 },
              { -40188, 10, -4 },
              { -414, 10, -2 },
              { 2131, 10, -3 },
              { 17611, 10, -4 },
              { 12856, 10, -4 },
              { 4998, 10, -3 },
              { 42009, 10, -4 },
              { 24016, 10, -4 },
              { 61029, 10, -4 },
              { 56081, 10, -4 },
              { -82693, 10, -4 },
              { -78422, 10, -4 },
              { -73159, 10, -4 },
              { 48096, 10, -4 }
            },
            y {
              { 17122, 10, -4 },
              { 42236, 10, -4 },
              { 43421, 10, -4 },
              { -33851, 10, -4 },
              { -30266, 10, -4 },
              { 26805, 10, -4 },
              { -14838, 10, -4 },
              { 1176, 10, -3 },
              { 2367, 10, -4 },
              { 17112, 10, -4 },
              { 2734, 10, -4 },
              { -4081, 10, -4 },
              { -5698, 10, -4 },
              { 14508, 10, -4 },
              { 28123, 10, -4 },
              { -7121, 10, -4 },
              { -8354, 10, -4 },
              { -7764, 10, -4 },
              { -1749, 10, -4 },
              { 37553, 10, -4 },
              { 3534, 10, -3 },
              { -21829, 10, -4 },
              { -27376, 10, -4 },
              { -8999, 10, -4 },
              { -29213, 10, -4 },
              { 34778, 10, -4 },
              { -22864, 10, -4 },
              { -33614, 10, -4 },
              { 26047, 10, -4 },
              { 42965, 10, -4 },
              { -41895, 10, -4 },
              { -3127, 10, -3 },
              { 25502, 10, -4 },
              { 4242, 10, -3 },
              { -47832, 10, -4 },
              { -37207, 10, -4 },
              { 33689, 10, -4 },
              { -23172, 10, -4 },
              { -45488, 10, -4 },
              { 1762, 10, -3 },
              { 20646, 10, -4 },
              { -13564, 10, -4 },
              { 2277, 10, -4 },
              { -523, 10, -4 },
              { -15424, 10, -4 },
              { 32225, 10, -4 },
              { -12374, 10, -4 },
              { 2022, 10, -4 },
              { 939, 10, -4 },
              { -14618, 10, -4 },
              { 1859, 10, -3 },
              { 46273, 10, -4 },
              { 32639, 10, -4 },
              { -27093, 10, -4 },
              { -3486, 10, -4 },
              { -4003, 10, -3 },
              { 48242, 10, -4 },
              { 19648, 10, -4 },
              { 49796, 10, -4 },
              { -43777, 10, -4 },
              { -2483, 10, -3 },
              { 4879, 10, -3 },
              { -54277, 10, -4 },
              { -35379, 10, -4 },
              { 3326, 10, -3 },
              { -30587, 10, -4 },
              { -16335, 10, -4 },
              { -18112, 10, -4 },
              { -50108, 10, -4 }
            },
            z {
              { 17209, 10, -4 },
              { -4714, 10, -4 },
              { 15525, 10, -4 },
              { -25597, 10, -4 },
              { 7083, 10, -4 },
              { -362, 10, -4 },
              { -13362, 10, -4 },
              { 4042, 10, -4 },
              { -7784, 10, -4 },
              { -10534, 10, -4 },
              { -3327, 10, -4 },
              { 343, 10, -3 },
              { -2099, 10, -3 },
              { 498, 10, -4 },
              { 1216, 10, -4 },
              { -9, 10, -2 },
              { -24557, 10, -4 },
              { -134, 10, -3 },
              { 3082, 10, -4 },
              { -9313, 10, -4 },
              { 7065, 10, -4 },
              { -2646, 10, -4 },
              { -15141, 10, -4 },
              { 5944, 10, -4 },
              { 189, 10, -4 },
              { 4767, 10, -4 },
              { 4378, 10, -4 },
              { -36, 10, -2 },
              { 12231, 10, -4 },
              { -4894, 10, -4 },
              { 495, 10, -3 },
              { -1194, 10, -4 },
              { 10037, 10, -4 },
              { -7089, 10, -4 },
              { 15908, 10, -4 },
              { 9762, 10, -4 },
              { 378, 10, -4 },
              { 11334, 10, -4 },
              { 18314, 10, -4 },
              { -11659, 10, -4 },
              { -20075, 10, -4 },
              { 6541, 10, -4 },
              { 12365, 10, -4 },
              { -29312, 10, -4 },
              { -20171, 10, -4 },
              { 11195, 10, -4 },
              { 7179, 10, -4 },
              { -2801, 10, -4 },
              { -26825, 10, -4 },
              { -33524, 10, -4 },
              { 7212, 10, -4 },
              { -10724, 10, -4 },
              { -19014, 10, -4 },
              { -5735, 10, -4 },
              { 9291, 10, -4 },
              { -885, 10, -4 },
              { -11515, 10, -4 },
              { 19808, 10, -4 },
              { -10772, 10, -4 },
              { 3171, 10, -4 },
              { -7791, 10, -4 },
              { -14613, 10, -4 },
              { 22568, 10, -4 },
              { 11638, 10, -4 },
              { -133, 10, -3 },
              { 1297, 10, -3 },
              { 3579, 10, -4 },
              { 20908, 10, -4 },
              { 26846, 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 "0396563400000001"
              },
              {
                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 { 1187966, 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 { 6615, 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 {
                  "10074138 170 17620188728685309395",
                  "102385 1 18410576150343333685",
                  "10290309 65 18269259318323809240",
                  "10930396 42 17472103230524413218",
                  "1100329 8 18051415063396927213",
                  "11534866 41 17902244630664130027",
                  "11578080 2 17749931328992711197",
                  "11963148 33 18195242454536347455",
                  "12608794 3 17695927539736919801",
                  "12633046 712 18117548535902204702",
                  "12788726 201 17544493955111148790",
                  "12977781 61 17896296096241501687",
                  "140371 6 17769381513056429580",
                  "14725015 67 18268430316542031184",
                  "14910700 183 17981321510553006929",
                  "14950920 106 17469304947873890170",
                  "150020 26 18129643241491458048",
                  "15264996 154 18335146393177270622",
                  "15324884 4 16841078122185330910",
                  "15775530 1 18408602535608760141",
                  "15815584 197 18049748478414770495",
                  "16728300 4 18117532164030061344",
                  "19301679 30 18336549412873763185",
                  "19611394 137 18125718981676993226",
                  "20028762 73 17625544871052962639",
                  "21703447 108 18410014333976013063",
                  "22223350 30 18264780848507610069",
                  "22311459 1 18050572035100838553",
                  "22889206 1 18336828718080697146",
                  "22956985 138 18335137583776898626",
                  "23559900 14 18336537214602289085",
                  "4394409 98 16963227181242200564",
                  "45266715 3 18046049726486046915",
                  "6004065 56 17838880556912009509",
                  "613672 6 18127127473009307903",
                  "6679774 75 17904188575484164960",
                  "79837 15 17259061221323222931",
                  "86090 222 17982754144012562372"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 75691, 10, -2 },
                  { 1192, 10, -2 },
                  { 86, 10, -1 },
                  { 166, 10, -2 },
                  { 1442, 10, -2 },
                  { 8, 10, -1 },
                  { 65, 10, -2 },
                  { -1035, 10, -2 },
                  { -502, 10, -2 },
                  { -95, 10, -1 },
                  { -217, 10, -2 },
                  { -142, 10, -2 },
                  { -97, 10, -2 },
                  { 61, 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 { 1673762, 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 { 4076, 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 {
              1,
              20,
              34,
              76,
              16,
              29,
              58,
              68,
              66,
              65,
              57,
              47,
              62,
              44,
              32,
              48,
              79,
              75,
              40,
              35,
              77,
              17,
              18,
              43,
              24,
              71,
              74,
              15,
              54,
              12,
              81,
              19,
              56,
              49,
              61,
              28,
              70,
              13,
              2,
              80,
              21,
              6,
              36,
              41,
              3,
              72,
              67,
              14,
              10,
              27,
              63,
              8,
              59,
              22,
              39,
              52,
              31,
              64,
              78,
              42,
              69,
              45,
              37,
              51,
              11,
              50,
              55,
              53,
              23,
              30,
              46,
              25,
              33,
              26,
              38,
              4,
              73,
              60,
              9,
              7,
              5
            }
          }
        }
      }
    },
    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 {
          "50",
          "1 -0.19",
          "10 0.3",
          "11 -0.18",
          "14 -0.33",
          "15 0.48",
          "16 0.3",
          "17 0.3",
          "19 -0.15",
          "2 -0.68",
          "20 0.28",
          "21 0.54",
          "22 -0.15",
          "23 0.54",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 0.08",
          "28 0.09",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.19",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 0.28",
          "39 -0.15",
          "4 -0.57",
          "5 -0.36",
          "51 0.27",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.4",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "69 0.15",
          "7 -0.66",
          "8 0.03",
          "9 0.18"
        }
      },
      {
        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 { 76, 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 {
          "13",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 cation",
          "1 8 donor",
          "5 8 11 14 18 19 rings",
          "6 18 19 22 24 25 27 rings",
          "6 26 29 30 33 34 37 rings",
          "6 28 31 32 35 36 39 rings",
          "6 6 9 10 11 14 15 rings",
          "6 7 9 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      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
    }
  }
}