PC-Compounds ::= {
  {
    id {
      id cid 60184930
    },
    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
      },
      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,
        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,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        39,
        39
      },
      aid2 {
        34,
        21,
        66,
        22,
        32,
        33,
        31,
        39,
        10,
        15,
        20,
        16,
        17,
        22,
        14,
        19,
        25,
        10,
        11,
        12,
        13,
        40,
        41,
        14,
        18,
        16,
        42,
        43,
        17,
        44,
        45,
        15,
        21,
        46,
        47,
        48,
        49,
        50,
        19,
        23,
        26,
        27,
        51,
        52,
        53,
        54,
        24,
        30,
        55,
        28,
        29,
        56,
        57,
        58,
        59,
        31,
        60,
        34,
        35,
        32,
        61,
        62,
        33,
        63,
        64,
        31,
        65,
        67,
        68,
        69,
        70,
        36,
        37,
        71,
        38,
        72,
        38,
        73,
        74,
        75,
        76,
        77
      },
      order {
        single,
        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,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 6,
        top 14,
        bottom 21,
        below 46,
        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
        },
        conformers {
          {
            x {
              { 9348, 10, -4 },
              { -19871, 10, -4 },
              { 31021, 10, -4 },
              { 66289, 10, -4 },
              { -68745, 10, -4 },
              { -3529, 10, -4 },
              { 17016, 10, -4 },
              { -39323, 10, -4 },
              { -5344, 10, -4 },
              { 553, 10, -4 },
              { -20342, 10, -4 },
              { -1618, 10, -4 },
              { 604, 10, -4 },
              { -25724, 10, -4 },
              { -18226, 10, -4 },
              { 533, 10, -3 },
              { 15076, 10, -4 },
              { -31227, 10, -4 },
              { -42948, 10, -4 },
              { 4065, 10, -4 },
              { -2261, 10, -3 },
              { 2918, 10, -3 },
              { -32432, 10, -4 },
              { 40506, 10, -4 },
              { -48888, 10, -4 },
              { -55674, 10, -4 },
              { 17924, 10, -4 },
              { 47886, 10, -4 },
              { 49952, 10, -4 },
              { -45087, 10, -4 },
              { -56533, 10, -4 },
              { 57338, 10, -4 },
              { 594, 10, -2 },
              { 19817, 10, -4 },
              { 28882, 10, -4 },
              { 32667, 10, -4 },
              { 41733, 10, -4 },
              { 43626, 10, -4 },
              { -80093, 10, -4 },
              { -2606, 10, -4 },
              { 11456, 10, -4 },
              { -10377, 10, -4 },
              { 5271, 10, -4 },
              { -27, 10, -4 },
              { -542, 10, -3 },
              { -20618, 10, -4 },
              { -1338, 10, -4 },
              { 8242, 10, -4 },
              { 21764, 10, -4 },
              { 17845, 10, -4 },
              { -692, 10, -4 },
              { 4465, 10, -4 },
              { -33124, 10, -4 },
              { -17111, 10, -4 },
              { -23698, 10, -4 },
              { 36694, 10, -4 },
              { -57799, 10, -4 },
              { -447, 10, -2 },
              { -51582, 10, -4 },
              { -64257, 10, -4 },
              { 53852, 10, -4 },
              { 41016, 10, -4 },
              { 44418, 10, -4 },
              { 56061, 10, -4 },
              { -45889, 10, -4 },
              { -22514, 10, -4 },
              { 51868, 10, -4 },
              { 63364, 10, -4 },
              { 66961, 10, -4 },
              { 54356, 10, -4 },
              { 27564, 10, -4 },
              { 34137, 10, -4 },
              { 50264, 10, -4 },
              { 53631, 10, -4 },
              { -8894, 10, -3 },
              { -81291, 10, -4 },
              { -79835, 10, -4 }
            },
            y {
              { -43893, 10, -4 },
              { -29494, 10, -4 },
              { 38895, 10, -4 },
              { 27738, 10, -4 },
              { 27761, 10, -4 },
              { -22008, 10, -4 },
              { 21859, 10, -4 },
              { -10407, 10, -4 },
              { 3441, 10, -4 },
              { -9293, 10, -4 },
              { 1308, 10, -4 },
              { 15806, 10, -4 },
              { 484, 10, -3 },
              { -11412, 10, -4 },
              { -24293, 10, -4 },
              { 26946, 10, -4 },
              { 9723, 10, -4 },
              { 10322, 10, -4 },
              { 2682, 10, -4 },
              { -33078, 10, -4 },
              { -34716, 10, -4 },
              { 28677, 10, -4 },
              { 24217, 10, -4 },
              { 22863, 10, -4 },
              { -21083, 10, -4 },
              { 8221, 10, -4 },
              { -34098, 10, -4 },
              { 12348, 10, -4 },
              { 33834, 10, -4 },
              { 29899, 10, -4 },
              { 21998, 10, -4 },
              { 18661, 10, -4 },
              { 38683, 10, -4 },
              { -39538, 10, -4 },
              { -29589, 10, -4 },
              { -40468, 10, -4 },
              { -30521, 10, -4 },
              { -3596, 10, -3 },
              { 19129, 10, -4 },
              { -9368, 10, -4 },
              { -8304, 10, -4 },
              { 19915, 10, -4 },
              { 12773, 10, -4 },
              { -4616, 10, -4 },
              { 11992, 10, -4 },
              { -27944, 10, -4 },
              { 31402, 10, -4 },
              { 34966, 10, -4 },
              { 192, 10, -3 },
              { 11865, 10, -4 },
              { -42795, 10, -4 },
              { -32219, 10, -4 },
              { -37478, 10, -4 },
              { -44111, 10, -4 },
              { 30637, 10, -4 },
              { 18129, 10, -4 },
              { -17073, 10, -4 },
              { -28599, 10, -4 },
              { -25283, 10, -4 },
              { 1633, 10, -4 },
              { 6217, 10, -4 },
              { 5608, 10, -4 },
              { 42308, 10, -4 },
              { 29633, 10, -4 },
              { 40618, 10, -4 },
              { -36228, 10, -4 },
              { 23866, 10, -4 },
              { 10861, 10, -4 },
              { 45256, 10, -4 },
              { 44519, 10, -4 },
              { -25336, 10, -4 },
              { -44699, 10, -4 },
              { -26998, 10, -4 },
              { -36678, 10, -4 },
              { 25377, 10, -4 },
              { 14394, 10, -4 },
              { 11823, 10, -4 }
            },
            z {
              { -14289, 10, -4 },
              { -16751, 10, -4 },
              { 5787, 10, -4 },
              { 3239, 10, -4 },
              { -4471, 10, -4 },
              { 5439, 10, -4 },
              { -1636, 10, -4 },
              { 348, 10, -3 },
              { 4632, 10, -4 },
              { 11848, 10, -4 },
              { 3534, 10, -4 },
              { 13366, 10, -4 },
              { -9668, 10, -4 },
              { 4364, 10, -4 },
              { 6464, 10, -4 },
              { 5529, 10, -4 },
              { -9618, 10, -4 },
              { 123, 10, -3 },
              { 1319, 10, -4 },
              { 11355, 10, -4 },
              { -3931, 10, -4 },
              { -864, 10, -4 },
              { -924, 10, -4 },
              { -8814, 10, -4 },
              { 558, 10, -3 },
              { -541, 10, -4 },
              { 5562, 10, -4 },
              { -53, 10, -3 },
              { -13714, 10, -4 },
              { -2821, 10, -4 },
              { -2615, 10, -4 },
              { 963, 10, -3 },
              { -2765, 10, -4 },
              { -7141, 10, -4 },
              { 12922, 10, -4 },
              { -12486, 10, -4 },
              { 7577, 10, -4 },
              { -5126, 10, -4 },
              { -4152, 10, -4 },
              { 22392, 10, -4 },
              { 11901, 10, -4 },
              { 18516, 10, -4 },
              { 2137, 10, -3 },
              { -15194, 10, -4 },
              { -15448, 10, -4 },
              { 16547, 10, -4 },
              { -1916, 10, -4 },
              { 12391, 10, -4 },
              { -5895, 10, -4 },
              { -1999, 10, -3 },
              { 961, 10, -3 },
              { 22305, 10, -4 },
              { -3477, 10, -4 },
              { -2874, 10, -4 },
              { -1145, 10, -4 },
              { -17882, 10, -4 },
              { 10482, 10, -4 },
              { 12303, 10, -4 },
              { -4136, 10, -4 },
              { -417, 10, -4 },
              { -7408, 10, -4 },
              { 4685, 10, -4 },
              { -17922, 10, -4 },
              { -21814, 10, -4 },
              { -4462, 10, -4 },
              { -23247, 10, -4 },
              { 17575, 10, -4 },
              { 14397, 10, -4 },
              { -7191, 10, -4 },
              { 4995, 10, -4 },
              { 22835, 10, -4 },
              { -22379, 10, -4 },
              { 13302, 10, -4 },
              { -9291, 10, -4 },
              { -5763, 10, -4 },
              { 5653, 10, -4 },
              { -12308, 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 "0396596200000003"
              },
              {
                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 { 1175332, 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 { 66147, 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 {
                  "10050765 1 18408041806511782315",
                  "10190206 1 18197487644711070469",
                  "10290309 65 18267309922350563729",
                  "10675989 125 18338241444640616136",
                  "10864689 126 18340219501394403878",
                  "1100329 8 18264209102086438467",
                  "11297010 23 18411408493393117885",
                  "11513181 2 18343579625180575471",
                  "11763715 3 17186181768134429086",
                  "12156800 1 16055731305177319662",
                  "13540713 4 18114758066418373243",
                  "14028597 1 17701285691562951747",
                  "140371 6 17982177721152967251",
                  "14068700 675 17910955743167246666",
                  "14117953 113 18340204077955937710",
                  "14659021 117 17406260509924713168",
                  "14725015 67 17693095575339541090",
                  "14937079 2 18192993721249430257",
                  "15001296 14 18334574590620454099",
                  "15400415 2 18266180724294219200",
                  "15439362 3 18336827498599550629",
                  "15444296 7 17987783121525560199",
                  "15664445 248 18121499055543095858",
                  "15927050 60 18339360863436501815",
                  "16067689 134 17476090024694987584",
                  "16067689 302 18411139139779077015",
                  "19053607 189 18338230600676511968",
                  "20554085 129 18201144529531967768",
                  "20642791 35 18336829680653855714",
                  "21033648 29 18198334263611088896",
                  "21133665 82 18264213685929522396",
                  "22311459 1 18120659286916051619",
                  "23559900 14 18340762624686646434",
                  "244849 19 17678201359154246233",
                  "24771293 8 18054777391207411602",
                  "24771750 20 18335995189581737517",
                  "3298306 158 18339368560339233854",
                  "3411729 13 18333729104659365696",
                  "38695281 34 18410574032881511714",
                  "4017518 198 18342184401814043750",
                  "5085150 59 18268986656867091432",
                  "5265222 85 17975989966170407244",
                  "53794403 172 18336547114253869574",
                  "6036956 94 17684654616294374476",
                  "6669772 16 18411703179525238933",
                  "99344 41 18409163333857100480",
                  "9981440 41 18189905385996552361"
                }
              },
              {
                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 },
                  { 1488, 10, -2 },
                  { 712, 10, -2 },
                  { 117, 10, -2 },
                  { 1065, 10, -2 },
                  { 347, 10, -2 },
                  { -11, 10, -2 },
                  { -1542, 10, -2 },
                  { -155, 10, -2 },
                  { -883, 10, -2 },
                  { -12, 10, -1 },
                  { -73, 10, -2 },
                  { 56, 10, -2 },
                  { 43, 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 { 1648299, 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 { 4155, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              114,
              85,
              21,
              55,
              100,
              86,
              39,
              111,
              29,
              121,
              47,
              106,
              70,
              131,
              126,
              27,
              90,
              24,
              82,
              88,
              51,
              11,
              75,
              99,
              87,
              65,
              52,
              129,
              110,
              46,
              17,
              67,
              103,
              68,
              45,
              124,
              41,
              25,
              101,
              23,
              32,
              13,
              78,
              102,
              94,
              83,
              49,
              42,
              62,
              98,
              132,
              14,
              6,
              33,
              73,
              77,
              20,
              79,
              119,
              104,
              80,
              48,
              54,
              69,
              127,
              58,
              56,
              59,
              4,
              133,
              89,
              84,
              117,
              128,
              135,
              115,
              28,
              2,
              5,
              1,
              112,
              113,
              92,
              10,
              60,
              105,
              130,
              18,
              57,
              66,
              97,
              50,
              38,
              123,
              120,
              15,
              35,
              19,
              81,
              93,
              44,
              7,
              71,
              53,
              76,
              43,
              9,
              37,
              118,
              12,
              36,
              61,
              107,
              109,
              72,
              95,
              116,
              74,
              40,
              26,
              63,
              134,
              108,
              125,
              22,
              8,
              16,
              64,
              30,
              122,
              96,
              91,
              31,
              34
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.19",
          "10 0.27",
          "11 -0.18",
          "14 -0.33",
          "15 0.45",
          "16 0.3",
          "17 0.3",
          "19 -0.15",
          "2 -0.68",
          "20 0.41",
          "21 0.28",
          "22 0.57",
          "23 -0.15",
          "24 0.06",
          "25 0.26",
          "26 -0.15",
          "27 -0.14",
          "3 -0.57",
          "30 -0.15",
          "31 0.08",
          "32 0.28",
          "33 0.28",
          "34 0.19",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 0.28",
          "4 -0.56",
          "5 -0.36",
          "55 0.15",
          "6 -0.81",
          "60 0.15",
          "65 0.15",
          "66 0.4",
          "7 -0.66",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "8 0.05",
          "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 { 88, 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 6 cation",
          "1 8 cation",
          "5 8 11 14 18 19 rings",
          "6 18 19 23 26 30 31 rings",
          "6 27 34 35 36 37 38 rings",
          "6 4 24 28 29 32 33 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
    }
  }
}