PC-Compounds ::= {
  {
    id {
      id cid 69688735
    },
    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 {
        f,
        o,
        o,
        n,
        n,
        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,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        38,
        36,
        39,
        37,
        40,
        15,
        16,
        20,
        14,
        21,
        51,
        20,
        59,
        60,
        20,
        26,
        25,
        27,
        25,
        28,
        28,
        67,
        68,
        12,
        13,
        14,
        17,
        15,
        41,
        42,
        16,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        18,
        19,
        22,
        52,
        23,
        53,
        25,
        54,
        55,
        24,
        56,
        24,
        57,
        58,
        30,
        31,
        29,
        32,
        29,
        33,
        34,
        61,
        35,
        62,
        36,
        63,
        37,
        64,
        38,
        65,
        38,
        66,
        37,
        69,
        70,
        71,
        72,
        73,
        74
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { 110083, 10, -4 },
              { -86811, 10, -4 },
              { -87148, 10, -4 },
              { 41151, 10, -4 },
              { -995, 10, -3 },
              { 59927, 10, -4 },
              { 58586, 10, -4 },
              { -43226, 10, -4 },
              { -3205, 10, -3 },
              { -42447, 10, -4 },
              { 1299, 10, -3 },
              { 24983, 10, -4 },
              { 17884, 10, -4 },
              { 1359, 10, -4 },
              { 37861, 10, -4 },
              { 30598, 10, -4 },
              { 7555, 10, -4 },
              { 862, 10, -3 },
              { 1581, 10, -4 },
              { 53703, 10, -4 },
              { -21014, 10, -4 },
              { 3707, 10, -4 },
              { -3333, 10, -4 },
              { -227, 10, -3 },
              { -32895, 10, -4 },
              { 71661, 10, -4 },
              { -53872, 10, -4 },
              { -42873, 10, -4 },
              { -54174, 10, -4 },
              { 7384, 10, -3 },
              { 82462, 10, -4 },
              { -65003, 10, -4 },
              { -6536, 10, -3 },
              { 86818, 10, -4 },
              { 9544, 10, -3 },
              { -76165, 10, -4 },
              { -76346, 10, -4 },
              { 97618, 10, -4 },
              { -96992, 10, -4 },
              { -86498, 10, -4 },
              { 22654, 10, -4 },
              { 27045, 10, -4 },
              { 2015, 10, -3 },
              { 10414, 10, -4 },
              { 4717, 10, -4 },
              { -1718, 10, -4 },
              { 36552, 10, -4 },
              { 45783, 10, -4 },
              { 33557, 10, -4 },
              { 28828, 10, -4 },
              { -7226, 10, -4 },
              { 13001, 10, -4 },
              { 363, 10, -4 },
              { -24125, 10, -4 },
              { -1794, 10, -3 },
              { 4489, 10, -4 },
              { -8019, 10, -4 },
              { -6112, 10, -4 },
              { 69488, 10, -4 },
              { 54734, 10, -4 },
              { 65488, 10, -4 },
              { 80863, 10, -4 },
              { -65035, 10, -4 },
              { -65212, 10, -4 },
              { 88518, 10, -4 },
              { 103851, 10, -4 },
              { -46534, 10, -4 },
              { -34088, 10, -4 },
              { -104801, 10, -4 },
              { -101423, 10, -4 },
              { -92926, 10, -4 },
              { -9591, 10, -3 },
              { -78469, 10, -4 },
              { -85863, 10, -4 }
            },
            y {
              { -24604, 10, -4 },
              { 9385, 10, -4 },
              { -17279, 10, -4 },
              { 6727, 10, -4 },
              { 3955, 10, -4 },
              { 3947, 10, -4 },
              { -4521, 10, -4 },
              { 3798, 10, -4 },
              { -17527, 10, -4 },
              { -36069, 10, -4 },
              { 12612, 10, -4 },
              { 18103, 10, -4 },
              { -913, 10, -4 },
              { 9768, 10, -4 },
              { 19441, 10, -4 },
              { 668, 10, -4 },
              { 22293, 10, -4 },
              { 36074, 10, -4 },
              { 17267, 10, -4 },
              { 167, 10, -3 },
              { 1334, 10, -4 },
              { 44829, 10, -4 },
              { 26021, 10, -4 },
              { 39802, 10, -4 },
              { -4549, 10, -4 },
              { -9617, 10, -4 },
              { -1391, 10, -4 },
              { -22401, 10, -4 },
              { -14849, 10, -4 },
              { -22624, 10, -4 },
              { -1674, 10, -4 },
              { 6484, 10, -4 },
              { -20168, 10, -4 },
              { -27687, 10, -4 },
              { -6736, 10, -4 },
              { 127, 10, -3 },
              { -12071, 10, -4 },
              { -19743, 10, -4 },
              { 10031, 10, -4 },
              { -31055, 10, -4 },
              { 27625, 10, -4 },
              { 11125, 10, -4 },
              { -7804, 10, -4 },
              { -6131, 10, -4 },
              { 2961, 10, -4 },
              { 19118, 10, -4 },
              { 26991, 10, -4 },
              { 23388, 10, -4 },
              { -9286, 10, -4 },
              { 6789, 10, -4 },
              { -4848, 10, -4 },
              { 4043, 10, -3 },
              { 6673, 10, -4 },
              { 10627, 10, -4 },
              { -5655, 10, -4 },
              { 55561, 10, -4 },
              { 22115, 10, -4 },
              { 46619, 10, -4 },
              { 991, 10, -4 },
              { 6799, 10, -4 },
              { -2889, 10, -3 },
              { 8472, 10, -4 },
              { 16958, 10, -4 },
              { -30625, 10, -4 },
              { -37812, 10, -4 },
              { -555, 10, -4 },
              { -3878, 10, -3 },
              { -41087, 10, -4 },
              { 16829, 10, -4 },
              { 156, 10, -4 },
              { 13925, 10, -4 },
              { -33481, 10, -4 },
              { -32952, 10, -4 },
              { -37548, 10, -4 }
            },
            z {
              { 423, 10, -3 },
              { 6478, 10, -4 },
              { 14288, 10, -4 },
              { -3202, 10, -4 },
              { -12219, 10, -4 },
              { -15549, 10, -4 },
              { 698, 10, -3 },
              { -11877, 10, -4 },
              { -10867, 10, -4 },
              { -79, 10, -3 },
              { -9477, 10, -4 },
              { -1778, 10, -3 },
              { -3485, 10, -4 },
              { -19248, 10, -4 },
              { -9595, 10, -4 },
              { 4875, 10, -4 },
              { 1238, 10, -4 },
              { -635, 10, -4 },
              { 12796, 10, -4 },
              { -3465, 10, -4 },
              { -21345, 10, -4 },
              { 9049, 10, -4 },
              { 22481, 10, -4 },
              { 20607, 10, -4 },
              { -14208, 10, -4 },
              { 6286, 10, -4 },
              { -5512, 10, -4 },
              { -4513, 10, -4 },
              { -1508, 10, -4 },
              { 1742, 10, -4 },
              { 10138, 10, -4 },
              { -2679, 10, -4 },
              { 5141, 10, -4 },
              { 1049, 10, -4 },
              { 9444, 10, -4 },
              { 3929, 10, -4 },
              { 7844, 10, -4 },
              { 49, 10, -2 },
              { -3489, 10, -4 },
              { 17949, 10, -4 },
              { -22655, 10, -4 },
              { -2603, 10, -3 },
              { -11758, 10, -4 },
              { 2552, 10, -4 },
              { -27183, 10, -4 },
              { -2412, 10, -3 },
              { -1749, 10, -4 },
              { -16039, 10, -4 },
              { 8402, 10, -4 },
              { 13785, 10, -4 },
              { -7877, 10, -4 },
              { -9539, 10, -4 },
              { 14715, 10, -4 },
              { -26275, 10, -4 },
              { -29225, 10, -4 },
              { 7574, 10, -4 },
              { 31467, 10, -4 },
              { 28138, 10, -4 },
              { -172, 10, -2 },
              { -23777, 10, -4 },
              { -1278, 10, -4 },
              { 13693, 10, -4 },
              { -5664, 10, -4 },
              { 7936, 10, -4 },
              { -2489, 10, -4 },
              { 1244, 10, -3 },
              { 8065, 10, -4 },
              { -3564, 10, -4 },
              { 27, 10, -4 },
              { -5121, 10, -4 },
              { -12876, 10, -4 },
              { 22994, 10, -4 },
              { 25154, 10, -4 },
              { 915, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04275D9F00000007"
              },
              {
                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 { 1590476, 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 { 71228, 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 {
                  "10076449 9 17022903428706263686",
                  "10100884 174 18409167693444436050",
                  "10429389 143 11167945753694375147",
                  "10674148 151 17167578280769639325",
                  "11456790 92 18271818947296465827",
                  "11672396 167 18339356483403732159",
                  "12013929 2 18113613479430423015",
                  "12539745 222 18334856070009027693",
                  "12539747 363 18186799179781375109",
                  "12758862 56 18409441505734714753",
                  "13150687 139 10809341110147781264",
                  "14068700 675 18408603652548085444",
                  "14279260 333 18339641148643974618",
                  "15320294 125 18342452638747019726",
                  "15350500 55 11959733772043141662",
                  "15419008 145 18272656719286002017",
                  "1754911 235 8862944978708505898",
                  "19246450 95 17846499219120228367",
                  "19301679 30 18272095933742286158",
                  "19841028 212 18261110786452813600",
                  "20105231 36 15719396140322543577",
                  "20721686 146 11095891461958400992",
                  "21033648 29 15338847477340709701",
                  "21585481 151 18040156236501687627",
                  "21792961 116 18337944597875479877",
                  "21927370 108 18343017762534543228",
                  "23576562 1 8574125264630248194",
                  "24771293 8 13542468665852015595",
                  "24893992 56 18201159945318897383",
                  "3552219 110 18411419519117686228",
                  "4461854 278 17989201548135933286",
                  "4516262 110 10231753393286441148",
                  "45377200 153 15358271497661173929",
                  "54039377 194 18187083953197269590",
                  "54728670 133 17559952121639869849",
                  "57527293 21 17059477665408888788",
                  "6009941 240 18335976455167131053",
                  "6058803 2 12831974074257301573"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 7693, 10, -1 },
                  { 3409, 10, -2 },
                  { 421, 10, -2 },
                  { 173, 10, -2 },
                  { 1923, 10, -2 },
                  { 227, 10, -2 },
                  { -3, 10, -2 },
                  { -3464, 10, -2 },
                  { 1157, 10, -2 },
                  { 12, 10, -2 },
                  { 209, 10, -2 },
                  { -86, 10, -2 },
                  { 79, 10, -2 },
                  { 28, 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 { 1671608, 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 { 4214, 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 {
              7,
              17,
              73,
              68,
              43,
              40,
              1,
              22,
              37,
              34,
              75,
              70,
              15,
              39,
              79,
              83,
              67,
              44,
              87,
              102,
              90,
              48,
              100,
              80,
              6,
              88,
              46,
              18,
              55,
              58,
              16,
              98,
              54,
              23,
              93,
              11,
              82,
              36,
              91,
              25,
              96,
              33,
              19,
              64,
              78,
              77,
              26,
              71,
              65,
              51,
              47,
              62,
              94,
              49,
              30,
              85,
              38,
              9,
              101,
              69,
              56,
              66,
              97,
              61,
              28,
              59,
              41,
              29,
              72,
              92,
              99,
              13,
              86,
              35,
              50,
              45,
              95,
              32,
              81,
              20,
              74,
              84,
              57,
              27,
              14,
              31,
              4,
              60,
              76,
              24,
              12,
              63,
              21,
              10,
              53,
              52,
              8,
              5,
              2,
              89,
              3,
              42
            }
          }
        }
      }
    },
    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 {
          "53",
          "1 -0.19",
          "10 -0.9",
          "11 0.14",
          "14 0.27",
          "15 0.37",
          "16 0.37",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.55",
          "21 0.41",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.48",
          "26 0.18",
          "27 0.31",
          "28 0.41",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.08",
          "37 0.08",
          "38 0.19",
          "39 0.28",
          "4 -0.79",
          "40 0.28",
          "5 -0.9",
          "51 0.36",
          "52 0.15",
          "53 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.4",
          "6 -0.85",
          "60 0.4",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.4",
          "68 0.4",
          "7 -0.63",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 { 102, 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 {
          "14",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 donor",
          "3 8 9 25 cation",
          "3 9 10 28 cation",
          "4 4 6 7 20 cation",
          "6 17 18 19 22 23 24 rings",
          "6 26 30 31 34 35 38 rings",
          "6 27 29 32 33 36 37 rings",
          "6 4 11 12 13 15 16 rings",
          "6 8 9 25 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 26
    }
  }
}