PC-Compounds ::= {
  {
    id {
      id cid 60189670
    },
    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,
        74
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        21,
        64,
        24,
        30,
        33,
        9,
        10,
        14,
        12,
        15,
        24,
        13,
        18,
        27,
        24,
        31,
        63,
        9,
        10,
        11,
        12,
        35,
        36,
        37,
        38,
        13,
        17,
        39,
        40,
        15,
        16,
        41,
        42,
        21,
        43,
        19,
        20,
        44,
        18,
        26,
        28,
        22,
        45,
        46,
        23,
        47,
        48,
        49,
        50,
        25,
        51,
        52,
        25,
        53,
        54,
        55,
        56,
        29,
        57,
        58,
        59,
        60,
        30,
        61,
        30,
        62,
        32,
        65,
        66,
        34,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      order {
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 5,
        top 13,
        bottom 21,
        below 43,
        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,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { -46522, 10, -4 },
              { -16544, 10, -4 },
              { 107, 10, -4 },
              { 21801, 10, -4 },
              { -19338, 10, -4 },
              { -23415, 10, -4 },
              { -36208, 10, -4 },
              { 2467, 10, -4 },
              { 8395, 10, -4 },
              { 17076, 10, -4 },
              { -5212, 10, -4 },
              { -597, 10, -3 },
              { -18929, 10, -4 },
              { 30715, 10, -4 },
              { -27749, 10, -4 },
              { 44774, 10, -4 },
              { -1013, 10, -4 },
              { -12735, 10, -4 },
              { 5092, 10, -3 },
              { 53715, 10, -4 },
              { -35437, 10, -4 },
              { 65192, 10, -4 },
              { 67982, 10, -4 },
              { -23528, 10, -4 },
              { 74026, 10, -4 },
              { 11296, 10, -4 },
              { -37303, 10, -4 },
              { -12681, 10, -4 },
              { 11482, 10, -4 },
              { -34, 10, -3 },
              { -41992, 10, -4 },
              { -38698, 10, -4 },
              { -12348, 10, -4 },
              { -43985, 10, -4 },
              { 6973, 10, -4 },
              { 4928, 10, -4 },
              { 20166, 10, -4 },
              { 19763, 10, -4 },
              { -7284, 10, -4 },
              { -1124, 10, -4 },
              { 31367, 10, -4 },
              { 26914, 10, -4 },
              { -34709, 10, -4 },
              { 44208, 10, -4 },
              { 50989, 10, -4 },
              { 4495, 10, -3 },
              { 49565, 10, -4 },
              { 53933, 10, -4 },
              { -29237, 10, -4 },
              { -39336, 10, -4 },
              { 65027, 10, -4 },
              { 69472, 10, -4 },
              { 74214, 10, -4 },
              { 6798, 10, -3 },
              { 83977, 10, -4 },
              { 75359, 10, -4 },
              { 20696, 10, -4 },
              { -38569, 10, -4 },
              { -43784, 10, -4 },
              { -39886, 10, -4 },
              { -22158, 10, -4 },
              { 21027, 10, -4 },
              { -42295, 10, -4 },
              { -51226, 10, -4 },
              { -52832, 10, -4 },
              { -38417, 10, -4 },
              { -43036, 10, -4 },
              { -27843, 10, -4 },
              { -1012, 10, -3 },
              { -18713, 10, -4 },
              { -17437, 10, -4 },
              { -3928, 10, -3 },
              { -5482, 10, -3 },
              { -41868, 10, -4 }
            },
            y {
              { 11514, 10, -4 },
              { 39401, 10, -4 },
              { -61769, 10, -4 },
              { 7083, 10, -4 },
              { 16622, 10, -4 },
              { -20162, 10, -4 },
              { 29555, 10, -4 },
              { 5705, 10, -4 },
              { 11489, 10, -4 },
              { 4812, 10, -4 },
              { -77, 10, -2 },
              { 15565, 10, -4 },
              { -7466, 10, -4 },
              { 18615, 10, -4 },
              { 4279, 10, -4 },
              { 14809, 10, -4 },
              { -20905, 10, -4 },
              { -2856, 10, -3 },
              { 4373, 10, -4 },
              { 27244, 10, -4 },
              { 2726, 10, -4 },
              { 796, 10, -4 },
              { 2363, 10, -3 },
              { 29249, 10, -4 },
              { 1319, 10, -3 },
              { -27432, 10, -4 },
              { -2422, 10, -3 },
              { -42279, 10, -4 },
              { -41149, 10, -4 },
              { -48447, 10, -4 },
              { 41711, 10, -4 },
              { 43802, 10, -4 },
              { -68692, 10, -4 },
              { 3261, 10, -3 },
              { 22313, 10, -4 },
              { 6765, 10, -4 },
              { -4775, 10, -4 },
              { 12447, 10, -4 },
              { 12009, 10, -4 },
              { 25368, 10, -4 },
              { 22525, 10, -4 },
              { 26919, 10, -4 },
              { 4965, 10, -4 },
              { 10416, 10, -4 },
              { 8193, 10, -4 },
              { -482, 10, -3 },
              { 3429, 10, -3 },
              { 32444, 10, -4 },
              { 5181, 10, -4 },
              { -7368, 10, -4 },
              { -4384, 10, -4 },
              { -6181, 10, -4 },
              { 32644, 10, -4 },
              { 19777, 10, -4 },
              { 10341, 10, -4 },
              { 17556, 10, -4 },
              { -22018, 10, -4 },
              { -31051, 10, -4 },
              { -15605, 10, -4 },
              { -29228, 10, -4 },
              { -47493, 10, -4 },
              { -4607, 10, -3 },
              { 21493, 10, -4 },
              { 10463, 10, -4 },
              { 41014, 10, -4 },
              { 50254, 10, -4 },
              { 5331, 10, -3 },
              { 44568, 10, -4 },
              { -79155, 10, -4 },
              { -64918, 10, -4 },
              { -6862, 10, -3 },
              { 23027, 10, -4 },
              { 31513, 10, -4 },
              { 34816, 10, -4 }
            },
            z {
              { 20513, 10, -4 },
              { 4062, 10, -4 },
              { -7572, 10, -4 },
              { -3002, 10, -4 },
              { 7911, 10, -4 },
              { 2572, 10, -4 },
              { -2514, 10, -4 },
              { 5908, 10, -4 },
              { -716, 10, -3 },
              { 10754, 10, -4 },
              { 396, 10, -3 },
              { 14156, 10, -4 },
              { 4906, 10, -4 },
              { -3031, 10, -4 },
              { 7653, 10, -4 },
              { 1569, 10, -4 },
              { 98, 10, -3 },
              { 196, 10, -4 },
              { -7857, 10, -4 },
              { 2528, 10, -4 },
              { 20763, 10, -4 },
              { -3768, 10, -4 },
              { 6598, 10, -4 },
              { 3198, 10, -4 },
              { -2742, 10, -4 },
              { -1232, 10, -4 },
              { 1823, 10, -4 },
              { -2619, 10, -4 },
              { -4054, 10, -4 },
              { -4727, 10, -4 },
              { -7778, 10, -4 },
              { -22509, 10, -4 },
              { -8119, 10, -4 },
              { -31367, 10, -4 },
              { -8381, 10, -4 },
              { -16427, 10, -4 },
              { 15047, 10, -4 },
              { 18194, 10, -4 },
              { 24443, 10, -4 },
              { 14727, 10, -4 },
              { -13281, 10, -4 },
              { 3097, 10, -4 },
              { -74, 10, -3 },
              { 11627, 10, -4 },
              { -18147, 10, -4 },
              { -7915, 10, -4 },
              { 9833, 10, -4 },
              { -7136, 10, -4 },
              { 29452, 10, -4 },
              { 22268, 10, -4 },
              { 59, 10, -2 },
              { -11054, 10, -4 },
              { 6573, 10, -4 },
              { 16869, 10, -4 },
              { 855, 10, -4 },
              { -12717, 10, -4 },
              { -858, 10, -4 },
              { -662, 10, -3 },
              { 161, 10, -4 },
              { 11185, 10, -4 },
              { -3002, 10, -4 },
              { -5759, 10, -4 },
              { -2311, 10, -4 },
              { 28958, 10, -4 },
              { -6359, 10, -4 },
              { -1928, 10, -4 },
              { -25813, 10, -4 },
              { -23848, 10, -4 },
              { -10458, 10, -4 },
              { -16195, 10, -4 },
              { 1581, 10, -4 },
              { -28954, 10, -4 },
              { -30251, 10, -4 },
              { -41878, 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 "03966BE600000001"
              },
              {
                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 { 785559, 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 { 66155, 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 {
                  "10165383 225 18272102577993883633",
                  "10290309 65 18339652148498259888",
                  "10411042 1 17405710762638203266",
                  "10556698 54 16166066931720878253",
                  "10675989 125 17833831573520792832",
                  "1100329 8 17621328257162471643",
                  "12788726 201 18190168169513019810",
                  "12988421 55 18271258131040262817",
                  "13140716 1 18198645284073594867",
                  "13540713 4 17827093809732257145",
                  "138480 1 17475245595833397930",
                  "14790565 3 18270412611162540890",
                  "14844126 61 18194126441569965066",
                  "14866123 147 18055647353934795611",
                  "15042514 8 17981332501495922282",
                  "15082195 135 17978217263210772061",
                  "15230672 131 18338525149918663446",
                  "15324884 4 17318758780595344561",
                  "15326921 28 18338219493538040016",
                  "15361156 5 17972613340766202884",
                  "15400415 2 18340492166940074376",
                  "15439362 3 17905042551947413045",
                  "15530120 55 17330502672934862645",
                  "19958102 18 18412549825354227230",
                  "20600515 1 17697624408068255937",
                  "20771845 165 17898854534987425852",
                  "21033648 29 18342168969443681176",
                  "21133410 32 14404607874521008452",
                  "21859007 373 18188206490852225124",
                  "23559900 14 17768810111271754944",
                  "23569943 247 14187914878739551652",
                  "255183 313 18055097551223784363",
                  "3103668 31 18192984040499108223",
                  "3178227 256 17906474460523126675",
                  "4015057 19 16845565461684398424",
                  "4017518 198 18337672993577407038",
                  "4409770 3 18337383958814832437",
                  "46194498 28 17540236663400502685",
                  "6669772 16 18270124487243516574",
                  "70251023 43 16969985355158575210",
                  "9981440 41 18409455756077435233"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66217, 10, -2 },
                  { 1218, 10, -2 },
                  { 883, 10, -2 },
                  { 158, 10, -2 },
                  { 279, 10, -1 },
                  { 133, 10, -1 },
                  { 56, 10, -2 },
                  { -1462, 10, -2 },
                  { 127, 10, -2 },
                  { -108, 10, -1 },
                  { 496, 10, -2 },
                  { -268, 10, -2 },
                  { -186, 10, -2 },
                  { 233, 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 { 1408126, 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 { 3712, 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,
              24,
              15,
              29,
              17,
              10,
              19,
              22,
              6,
              21,
              14,
              30,
              20,
              5,
              26,
              13,
              28,
              27,
              2,
              7,
              4,
              9,
              23,
              3,
              8,
              16,
              11,
              25,
              18,
              12
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.68",
          "10 0.21",
          "11 -0.16",
          "12 0.3",
          "13 -0.33",
          "14 0.27",
          "15 0.48",
          "18 -0.15",
          "2 -0.57",
          "21 0.28",
          "24 0.69",
          "26 -0.15",
          "27 0.26",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 0.3",
          "33 0.28",
          "4 -0.69",
          "5 -0.66",
          "57 0.15",
          "6 0.05",
          "61 0.15",
          "62 0.15",
          "63 0.37",
          "64 0.4",
          "7 -0.73",
          "8 0.16",
          "9 0.21"
        }
      },
      {
        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 { 104, 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 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 34 hydrophobe",
          "1 4 cation",
          "1 6 cation",
          "1 7 donor",
          "4 4 8 9 10 rings",
          "5 6 11 13 17 18 rings",
          "6 16 19 20 22 23 25 rings",
          "6 17 18 26 28 29 30 rings",
          "6 5 8 11 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 2
    }
  }
}