PC-Compounds ::= {
  {
    id {
      id cid 60187043
    },
    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,
        75,
        76,
        77,
        78
      },
      element {
        f,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        43,
        44
      },
      aid2 {
        39,
        22,
        65,
        24,
        29,
        35,
        10,
        32,
        14,
        17,
        24,
        18,
        19,
        23,
        16,
        21,
        56,
        24,
        31,
        64,
        27,
        12,
        13,
        14,
        15,
        18,
        45,
        46,
        19,
        47,
        48,
        49,
        50,
        16,
        20,
        17,
        22,
        51,
        52,
        53,
        54,
        55,
        21,
        25,
        26,
        57,
        58,
        27,
        59,
        60,
        28,
        61,
        29,
        62,
        30,
        29,
        63,
        32,
        66,
        33,
        34,
        36,
        37,
        67,
        38,
        68,
        69,
        70,
        71,
        40,
        41,
        39,
        72,
        39,
        73,
        42,
        74,
        43,
        75,
        44,
        76,
        44,
        77,
        78
      },
      order {
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 6,
        top 16,
        bottom 22,
        below 51,
        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,
          75,
          76,
          77,
          78
        },
        conformers {
          {
            x {
              { -53091, 10, -4 },
              { 43021, 10, -4 },
              { 6863, 10, -4 },
              { 83767, 10, -4 },
              { -43008, 10, -4 },
              { 14285, 10, -4 },
              { -1501, 10, -4 },
              { 50403, 10, -4 },
              { -8816, 10, -4 },
              { -30354, 10, -4 },
              { 19626, 10, -4 },
              { 12608, 10, -4 },
              { 19547, 10, -4 },
              { 12005, 10, -4 },
              { 33774, 10, -4 },
              { 37206, 10, -4 },
              { 28313, 10, -4 },
              { -864, 10, -4 },
              { 11699, 10, -4 },
              { 4546, 10, -3 },
              { 55689, 10, -4 },
              { 32001, 10, -4 },
              { -10463, 10, -4 },
              { 4151, 10, -4 },
              { 48395, 10, -4 },
              { 68645, 10, -4 },
              { -24519, 10, -4 },
              { 61302, 10, -4 },
              { 71274, 10, -4 },
              { -32925, 10, -4 },
              { -20126, 10, -4 },
              { -44419, 10, -4 },
              { -32472, 10, -4 },
              { -18917, 10, -4 },
              { 93547, 10, -4 },
              { -57052, 10, -4 },
              { -4361, 10, -3 },
              { -30054, 10, -4 },
              { -424, 10, -2 },
              { -59456, 10, -4 },
              { -66937, 10, -4 },
              { -71744, 10, -4 },
              { -79224, 10, -4 },
              { -81628, 10, -4 },
              { 11201, 10, -4 },
              { 19173, 10, -4 },
              { 2969, 10, -3 },
              { 15126, 10, -4 },
              { 15588, 10, -4 },
              { 1444, 10, -4 },
              { 29357, 10, -4 },
              { -8733, 10, -4 },
              { -2824, 10, -4 },
              { 1716, 10, -3 },
              { 10798, 10, -4 },
              { 55499, 10, -4 },
              { 2372, 10, -3 },
              { 34633, 10, -4 },
              { -10954, 10, -4 },
              { -6725, 10, -4 },
              { 40771, 10, -4 },
              { 75939, 10, -4 },
              { 63475, 10, -4 },
              { -10691, 10, -4 },
              { 45174, 10, -4 },
              { -30832, 10, -4 },
              { -33549, 10, -4 },
              { -9578, 10, -4 },
              { 102878, 10, -4 },
              { 90851, 10, -4 },
              { 95555, 10, -4 },
              { -53222, 10, -4 },
              { -29114, 10, -4 },
              { -51948, 10, -4 },
              { -65445, 10, -4 },
              { -73616, 10, -4 },
              { -86924, 10, -4 },
              { -91194, 10, -4 }
            },
            y {
              { 35861, 10, -4 },
              { 38318, 10, -4 },
              { 39062, 10, -4 },
              { -1835, 10, -3 },
              { -2872, 10, -3 },
              { 189, 10, -2 },
              { -25713, 10, -4 },
              { 1381, 10, -3 },
              { 23022, 10, -4 },
              { -34368, 10, -4 },
              { -5915, 10, -4 },
              { -8621, 10, -4 },
              { -18808, 10, -4 },
              { 532, 10, -3 },
              { -964, 10, -4 },
              { 12377, 10, -4 },
              { 23739, 10, -4 },
              { -15885, 10, -4 },
              { -30434, 10, -4 },
              { -783, 10, -3 },
              { 1658, 10, -4 },
              { 29601, 10, -4 },
              { -36739, 10, -4 },
              { 27926, 10, -4 },
              { -21161, 10, -4 },
              { -1551, 10, -4 },
              { -31971, 10, -4 },
              { -24516, 10, -4 },
              { -14841, 10, -4 },
              { -24917, 10, -4 },
              { 26298, 10, -4 },
              { -23123, 10, -4 },
              { 20411, 10, -4 },
              { 35418, 10, -4 },
              { -7989, 10, -4 },
              { -16839, 10, -4 },
              { 23643, 10, -4 },
              { 3865, 10, -3 },
              { 32763, 10, -4 },
              { -10782, 10, -4 },
              { -16785, 10, -4 },
              { -4668, 10, -4 },
              { -10672, 10, -4 },
              { -4614, 10, -4 },
              { 704, 10, -4 },
              { -14817, 10, -4 },
              { -22294, 10, -4 },
              { -16651, 10, -4 },
              { 5807, 10, -4 },
              { 272, 10, -3 },
              { 31536, 10, -4 },
              { -8414, 10, -4 },
              { -20486, 10, -4 },
              { -34836, 10, -4 },
              { -38263, 10, -4 },
              { 22539, 10, -4 },
              { 35503, 10, -4 },
              { 21857, 10, -4 },
              { -43789, 10, -4 },
              { -42394, 10, -4 },
              { -28876, 10, -4 },
              { 644, 10, -3 },
              { -34815, 10, -4 },
              { 16309, 10, -4 },
              { 41969, 10, -4 },
              { -21657, 10, -4 },
              { 13276, 10, -4 },
              { 40119, 10, -4 },
              { -12548, 10, -4 },
              { -299, 10, -4 },
              { -378, 10, -3 },
              { 19053, 10, -4 },
              { 45702, 10, -4 },
              { -10651, 10, -4 },
              { -21394, 10, -4 },
              { 55, 10, -4 },
              { -10624, 10, -4 },
              { 149, 10, -4 }
            },
            z {
              { 2473, 10, -3 },
              { -20869, 10, -4 },
              { -187, 10, -4 },
              { 13592, 10, -4 },
              { 1155, 10, -3 },
              { -8802, 10, -4 },
              { -5033, 10, -4 },
              { -1887, 10, -4 },
              { -6095, 10, -4 },
              { 12592, 10, -4 },
              { -6513, 10, -4 },
              { 704, 10, -3 },
              { -15282, 10, -4 },
              { -14403, 10, -4 },
              { -3861, 10, -4 },
              { -5119, 10, -4 },
              { -8949, 10, -4 },
              { 5835, 10, -4 },
              { -909, 10, -3 },
              { 8, 10, -2 },
              { 1801, 10, -4 },
              { -2257, 10, -3 },
              { -1717, 10, -4 },
              { -4756, 10, -4 },
              { 4403, 10, -4 },
              { 6024, 10, -4 },
              { 815, 10, -4 },
              { 8647, 10, -4 },
              { 9415, 10, -4 },
              { -7969, 10, -4 },
              { 1779, 10, -4 },
              { -737, 10, -4 },
              { -955, 10, -4 },
              { 12264, 10, -4 },
              { 14165, 10, -4 },
              { -3299, 10, -4 },
              { 6794, 10, -4 },
              { 20014, 10, -4 },
              { 17279, 10, -4 },
              { -15631, 10, -4 },
              { 6542, 10, -4 },
              { -18124, 10, -4 },
              { 4051, 10, -4 },
              { -8282, 10, -4 },
              { 12658, 10, -4 },
              { 13315, 10, -4 },
              { -17535, 10, -4 },
              { -25108, 10, -4 },
              { -24775, 10, -4 },
              { -14993, 10, -4 },
              { -1294, 10, -4 },
              { 4244, 10, -4 },
              { 15614, 10, -4 },
              { -656, 10, -4 },
              { -16724, 10, -4 },
              { -1963, 10, -4 },
              { -26643, 10, -4 },
              { -2986, 10, -3 },
              { -10121, 10, -4 },
              { 6925, 10, -4 },
              { 3941, 10, -4 },
              { 6491, 10, -4 },
              { 11373, 10, -4 },
              { -13452, 10, -4 },
              { -2962, 10, -3 },
              { -18053, 10, -4 },
              { -9086, 10, -4 },
              { 1507, 10, -3 },
              { 17634, 10, -4 },
              { 21485, 10, -4 },
              { 4254, 10, -4 },
              { 4675, 10, -4 },
              { 2822, 10, -3 },
              { -2349, 10, -3 },
              { 16273, 10, -4 },
              { -27723, 10, -4 },
              { 11712, 10, -4 },
              { -10219, 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 "039661A300000001"
              },
              {
                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 { 1219632, 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 { 81378, 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 {
                  "10006869 2 18270397321426723980",
                  "11456790 92 18336274530978262011",
                  "11513181 2 17916318143297073559",
                  "12788726 201 18126584520022416861",
                  "13165054 54 17605823725950705514",
                  "13383665 225 18336564742171640918",
                  "13560911 43 18040989627412201423",
                  "13811026 1 18410569566142137990",
                  "14068700 675 18130498730499988989",
                  "14279260 333 18339913831833400983",
                  "14394314 77 18272097055320133329",
                  "14395042 24 18408602543639213376",
                  "14400156 266 18336559252991946340",
                  "15274700 208 16700601524094516024",
                  "15351339 4 18411134754564447721",
                  "15406563 228 18114177541095481837",
                  "16112460 7 18335144219142629517",
                  "21133410 38 18129956559946414467",
                  "4144715 1 17752210749245717619",
                  "46939830 39 17603583079876535005",
                  "6371009 1 18412263939245850975",
                  "6376802 137 17989204841715816377"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 84984, 10, -2 },
                  { 2173, 10, -2 },
                  { 576, 10, -2 },
                  { 17, 10, -1 },
                  { 704, 10, -2 },
                  { 348, 10, -2 },
                  { -7, 10, -2 },
                  { -1011, 10, -2 },
                  { 532, 10, -2 },
                  { -405, 10, -2 },
                  { 108, 10, -2 },
                  { -44, 10, -2 },
                  { 125, 10, -2 },
                  { -455, 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 { 1877885, 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 { 4583, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              42,
              17,
              24,
              41,
              23,
              30,
              2,
              22,
              40,
              34,
              21,
              12,
              31,
              25,
              27,
              35,
              29,
              43,
              9,
              19,
              10,
              11,
              38,
              13,
              37,
              15,
              16,
              8,
              39,
              26,
              18,
              36,
              33,
              32,
              28,
              14,
              20,
              7,
              6,
              5,
              3,
              4
            }
          }
        }
      }
    },
    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 {
          "57",
          "1 -0.19",
          "10 -0.41",
          "11 0.18",
          "14 0.3",
          "15 -0.18",
          "16 -0.33",
          "17 0.48",
          "18 0.27",
          "19 0.27",
          "2 -0.68",
          "21 -0.15",
          "22 0.28",
          "23 0.45",
          "24 0.69",
          "25 -0.15",
          "26 -0.15",
          "27 0.11",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 0.12",
          "32 0.09",
          "33 -0.15",
          "34 -0.15",
          "35 0.28",
          "36 0.05",
          "37 -0.15",
          "38 -0.15",
          "39 0.19",
          "4 -0.36",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "5 -0.02",
          "56 0.27",
          "6 -0.66",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.37",
          "65 0.4",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.81",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "8 0.03",
          "9 -0.55"
        }
      },
      {
        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 { 96, 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 {
          "16",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 cation",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "5 5 10 27 30 32 rings",
          "5 8 15 16 20 21 rings",
          "6 20 21 25 26 28 29 rings",
          "6 31 33 34 37 38 39 rings",
          "6 36 40 41 42 43 44 rings",
          "6 6 11 14 15 16 17 rings",
          "6 7 11 12 13 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      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
    }
  }
}