PC-Compounds ::= {
  {
    id {
      id cid 60190513
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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,
        1,
        1,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        2,
        3,
        8,
        23,
        21,
        56,
        27,
        38,
        30,
        39,
        36,
        40,
        12,
        13,
        14,
        16,
        19,
        17,
        20,
        48,
        12,
        13,
        14,
        15,
        41,
        42,
        43,
        44,
        45,
        46,
        17,
        18,
        17,
        21,
        47,
        20,
        22,
        25,
        49,
        50,
        24,
        51,
        52,
        26,
        53,
        28,
        29,
        27,
        54,
        30,
        31,
        27,
        55,
        32,
        57,
        33,
        58,
        34,
        35,
        59,
        36,
        60,
        36,
        61,
        37,
        62,
        37,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 9,
        top 21,
        bottom 17,
        below 47,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73
        },
        conformers {
          {
            x {
              { -8069, 10, -4 },
              { -7373, 10, -4 },
              { -5823, 10, -4 },
              { 29079, 10, -4 },
              { 7449, 10, -3 },
              { -12264, 10, -4 },
              { -61772, 10, -4 },
              { 1715, 10, -4 },
              { 1323, 10, -4 },
              { 38719, 10, -4 },
              { 7553, 10, -4 },
              { 4922, 10, -4 },
              { 181, 10, -3 },
              { -909, 10, -4 },
              { 22367, 10, -4 },
              { 153, 10, -2 },
              { 25127, 10, -4 },
              { 34429, 10, -4 },
              { -8535, 10, -4 },
              { 44609, 10, -4 },
              { 18263, 10, -4 },
              { 38066, 10, -4 },
              { -24125, 10, -4 },
              { 58135, 10, -4 },
              { -21913, 10, -4 },
              { 51556, 10, -4 },
              { 61429, 10, -4 },
              { -29721, 10, -4 },
              { -31181, 10, -4 },
              { -23141, 10, -4 },
              { -33154, 10, -4 },
              { -42375, 10, -4 },
              { -43833, 10, -4 },
              { -3561, 10, -3 },
              { -45623, 10, -4 },
              { -4943, 10, -3 },
              { -46851, 10, -4 },
              { 84131, 10, -4 },
              { -14437, 10, -4 },
              { -66884, 10, -4 },
              { -3675, 10, -4 },
              { 13338, 10, -4 },
              { 8209, 10, -4 },
              { -8188, 10, -4 },
              { 1508, 10, -4 },
              { -11479, 10, -4 },
              { 16543, 10, -4 },
              { 4373, 10, -3 },
              { -5605, 10, -4 },
              { -9452, 10, -4 },
              { 20901, 10, -4 },
              { 9974, 10, -4 },
              { 30575, 10, -4 },
              { 65337, 10, -4 },
              { 54265, 10, -4 },
              { 31005, 10, -4 },
              { -24364, 10, -4 },
              { -26984, 10, -4 },
              { -32362, 10, -4 },
              { -46116, 10, -4 },
              { -49269, 10, -4 },
              { -37331, 10, -4 },
              { -54372, 10, -4 },
              { -56564, 10, -4 },
              { 93962, 10, -4 },
              { 82678, 10, -4 },
              { 84353, 10, -4 },
              { -4733, 10, -4 },
              { -17928, 10, -4 },
              { -21043, 10, -4 },
              { -60701, 10, -4 },
              { -68284, 10, -4 },
              { -76781, 10, -4 }
            },
            y {
              { 35759, 10, -4 },
              { 37488, 10, -4 },
              { 47145, 10, -4 },
              { -44611, 10, -4 },
              { 16435, 10, -4 },
              { -33466, 10, -4 },
              { 14198, 10, -4 },
              { 22845, 10, -4 },
              { -20625, 10, -4 },
              { -15763, 10, -4 },
              { 3556, 10, -4 },
              { 17757, 10, -4 },
              { 8714, 10, -4 },
              { -727, 10, -3 },
              { -966, 10, -4 },
              { -25477, 10, -4 },
              { -14359, 10, -4 },
              { 607, 10, -3 },
              { -30041, 10, -4 },
              { -3543, 10, -4 },
              { -37347, 10, -4 },
              { 19461, 10, -4 },
              { 29319, 10, -4 },
              { -377, 10, -4 },
              { -28682, 10, -4 },
              { 22752, 10, -4 },
              { 12966, 10, -4 },
              { 31417, 10, -4 },
              { 22142, 10, -4 },
              { -30461, 10, -4 },
              { -25603, 10, -4 },
              { 26339, 10, -4 },
              { 17063, 10, -4 },
              { -29161, 10, -4 },
              { -24303, 10, -4 },
              { 19161, 10, -4 },
              { -26083, 10, -4 },
              { 5957, 10, -4 },
              { -35112, 10, -4 },
              { 16706, 10, -4 },
              { 18611, 10, -4 },
              { 23034, 10, -4 },
              { 7661, 10, -4 },
              { 503, 10, -3 },
              { -7504, 10, -4 },
              { -4425, 10, -4 },
              { -28515, 10, -4 },
              { -24492, 10, -4 },
              { -40514, 10, -4 },
              { -2881, 10, -3 },
              { -34035, 10, -4 },
              { -44389, 10, -4 },
              { 27295, 10, -4 },
              { -8441, 10, -4 },
              { 33103, 10, -4 },
              { -51941, 10, -4 },
              { 36924, 10, -4 },
              { 20333, 10, -4 },
              { -24164, 10, -4 },
              { 28318, 10, -4 },
              { 11453, 10, -4 },
              { -30389, 10, -4 },
              { -21878, 10, -4 },
              { -25049, 10, -4 },
              { 10489, 10, -4 },
              { -146, 10, -3 },
              { 1411, 10, -4 },
              { -37461, 10, -4 },
              { -25834, 10, -4 },
              { -43593, 10, -4 },
              { 11977, 10, -4 },
              { 27421, 10, -4 },
              { 12054, 10, -4 }
            },
            z {
              { -7546, 10, -4 },
              { -2198, 10, -3 },
              { 1235, 10, -4 },
              { 4766, 10, -4 },
              { -3137, 10, -4 },
              { -16253, 10, -4 },
              { 4958, 10, -4 },
              { -2809, 10, -4 },
              { 6502, 10, -4 },
              { 5378, 10, -4 },
              { 5498, 10, -4 },
              { 1097, 10, -3 },
              { -7933, 10, -4 },
              { 12562, 10, -4 },
              { 4623, 10, -4 },
              { 8606, 10, -4 },
              { 6083, 10, -4 },
              { 2309, 10, -4 },
              { 11936, 10, -4 },
              { 2867, 10, -4 },
              { -69, 10, -3 },
              { -195, 10, -4 },
              { -3812, 10, -4 },
              { 1096, 10, -4 },
              { 5163, 10, -4 },
              { -2005, 10, -4 },
              { -1359, 10, -4 },
              { 8792, 10, -4 },
              { -13469, 10, -4 },
              { -8616, 10, -4 },
              { 12827, 10, -4 },
              { 11737, 10, -4 },
              { -10525, 10, -4 },
              { -14732, 10, -4 },
              { 6711, 10, -4 },
              { 2078, 10, -4 },
              { -7069, 10, -4 },
              { -2357, 10, -4 },
              { -30253, 10, -4 },
              { 18042, 10, -4 },
              { 17705, 10, -4 },
              { 15526, 10, -4 },
              { -16749, 10, -4 },
              { -10407, 10, -4 },
              { 23284, 10, -4 },
              { 11802, 10, -4 },
              { 19101, 10, -4 },
              { 6305, 10, -4 },
              { 10641, 10, -4 },
              { 22818, 10, -4 },
              { -10806, 10, -4 },
              { -1615, 10, -4 },
              { -81, 10, -3 },
              { 1711, 10, -4 },
              { -3941, 10, -4 },
              { -1326, 10, -4 },
              { 16473, 10, -4 },
              { -23324, 10, -4 },
              { 2357, 10, -3 },
              { 21723, 10, -4 },
              { -18077, 10, -4 },
              { -25369, 10, -4 },
              { 12673, 10, -4 },
              { -11821, 10, -4 },
              { -4005, 10, -4 },
              { -10286, 10, -4 },
              { 7606, 10, -4 },
              { -34751, 10, -4 },
              { -34913, 10, -4 },
              { -32349, 10, -4 },
              { 25748, 10, -4 },
              { 19832, 10, -4 },
              { 1859, 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 "03966F3100000001"
              },
              {
                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 { 121471, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 81399, 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 {
                  "10190206 1 18337101358967920030",
                  "10462674 296 17839733008767031831",
                  "11513181 2 18202282464127240399",
                  "12156800 1 18193024632034238319",
                  "12788726 201 18261943150735171802",
                  "140371 6 17970918983882295866",
                  "14068700 675 18198901612111134797",
                  "14279260 333 18260258677452143002",
                  "14294032 229 18334012757849932620",
                  "14394314 77 18338521838077313769",
                  "14765038 42 18270973345308340049",
                  "14790565 3 18265057014761733482",
                  "15064986 266 18261966258176110528",
                  "15131766 46 14998855474673177940",
                  "15274700 242 17895460488773804874",
                  "15276724 80 18410292544772089614",
                  "15297060 5 18272374165422693289",
                  "15444296 7 18260276265074123549",
                  "15484559 13 17185580331221564286",
                  "16112460 7 18341902840183963985",
                  "18608769 82 18409729578240653696",
                  "19319366 153 18115019706397568243",
                  "20764821 26 18336255817014078665",
                  "20766409 102 17973728279764545748",
                  "21133410 90 17489309750397281697",
                  "21236236 1 18336827584355984664",
                  "244849 19 17273680147890811520",
                  "469060 322 16226040119853626375",
                  "50677037 204 18410003347502573293",
                  "5080951 261 18194936683071645988",
                  "5171179 24 17985538103285978160",
                  "6036956 94 17322968102064884460"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 77687, 10, -2 },
                  { 1464, 10, -2 },
                  { 644, 10, -2 },
                  { 158, 10, -2 },
                  { 1825, 10, -2 },
                  { 129, 10, -2 },
                  { 81, 10, -2 },
                  { -676, 10, -2 },
                  { -147, 10, -2 },
                  { -542, 10, -2 },
                  { 144, 10, -2 },
                  { -194, 10, -2 },
                  { 68, 10, -2 },
                  { -171, 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 { 1686266, 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 { 4291, 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,
              140,
              123,
              82,
              77,
              187,
              85,
              60,
              75,
              79,
              22,
              144,
              178,
              142,
              114,
              128,
              129,
              137,
              21,
              164,
              62,
              122,
              181,
              27,
              70,
              104,
              81,
              50,
              172,
              108,
              186,
              113,
              112,
              57,
              154,
              139,
              135,
              40,
              11,
              161,
              90,
              86,
              28,
              74,
              97,
              89,
              23,
              126,
              103,
              125,
              160,
              106,
              153,
              118,
              171,
              96,
              151,
              166,
              150,
              124,
              55,
              152,
              167,
              127,
              26,
              18,
              182,
              49,
              93,
              30,
              92,
              176,
              52,
              66,
              180,
              98,
              41,
              54,
              5,
              174,
              159,
              155,
              119,
              38,
              163,
              130,
              117,
              76,
              170,
              47,
              102,
              115,
              84,
              10,
              141,
              185,
              120,
              99,
              58,
              64,
              149,
              16,
              183,
              68,
              20,
              13,
              175,
              136,
              31,
              78,
              179,
              116,
              32,
              173,
              91,
              44,
              132,
              146,
              45,
              188,
              156,
              65,
              71,
              110,
              29,
              69,
              37,
              61,
              121,
              111,
              138,
              43,
              100,
              25,
              190,
              46,
              24,
              4,
              35,
              143,
              105,
              168,
              184,
              134,
              87,
              12,
              2,
              148,
              177,
              63,
              147,
              15,
              94,
              88,
              72,
              67,
              109,
              158,
              101,
              8,
              14,
              107,
              48,
              165,
              189,
              133,
              80,
              157,
              145,
              3,
              95,
              56,
              33,
              6,
              131,
              34,
              59,
              169,
              9,
              36,
              42,
              162,
              83,
              39,
              73,
              53,
              17,
              51,
              7,
              19
            }
          }
        }
      }
    },
    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 {
          "52",
          "1 1.45",
          "10 0.03",
          "11 0.16",
          "12 0.31",
          "13 0.31",
          "14 0.27",
          "15 -0.16",
          "16 0.45",
          "17 -0.33",
          "19 0.41",
          "2 -0.65",
          "20 -0.15",
          "21 0.28",
          "22 -0.15",
          "23 -0.01",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.08",
          "37 -0.15",
          "38 0.28",
          "39 0.28",
          "4 -0.68",
          "40 0.28",
          "48 0.27",
          "5 -0.36",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.4",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.36",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.36",
          "8 -0.75",
          "9 -0.81"
        }
      },
      {
        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 { 92, 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 cation",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 cation",
          "4 8 11 12 13 rings",
          "5 10 15 17 18 20 rings",
          "6 18 20 22 24 26 27 rings",
          "6 23 28 29 32 33 36 rings",
          "6 25 30 31 34 35 37 rings",
          "6 9 11 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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
    }
  }
}