PC-Compounds ::= {
  {
    id {
      id cid 72676078
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        30,
        30,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        36,
        36,
        37,
        37,
        37
      },
      aid2 {
        24,
        64,
        29,
        31,
        33,
        9,
        34,
        11,
        14,
        15,
        20,
        25,
        27,
        21,
        22,
        29,
        29,
        32,
        65,
        35,
        11,
        13,
        16,
        17,
        38,
        39,
        15,
        18,
        19,
        40,
        20,
        23,
        20,
        24,
        41,
        42,
        43,
        21,
        44,
        45,
        22,
        46,
        47,
        19,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        25,
        26,
        56,
        57,
        28,
        30,
        58,
        59,
        60,
        61,
        31,
        62,
        31,
        63,
        34,
        35,
        66,
        67,
        68,
        36,
        37,
        69,
        70,
        71,
        72,
        73,
        74
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 5,
        top 20,
        bottom 24,
        below 41,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { -56167, 10, -4 },
              { 38783, 10, -4 },
              { -20012, 10, -4 },
              { 66355, 10, -4 },
              { -26444, 10, -4 },
              { -36591, 10, -4 },
              { 20638, 10, -4 },
              { 41463, 10, -4 },
              { 71916, 10, -4 },
              { -758, 10, -3 },
              { -15998, 10, -4 },
              { -22824, 10, -4 },
              { -17223, 10, -4 },
              { -36996, 10, -4 },
              { -3175, 10, -3 },
              { 2418, 10, -4 },
              { 266, 10, -4 },
              { -24602, 10, -4 },
              { -28216, 10, -4 },
              { -30381, 10, -4 },
              { 14026, 10, -4 },
              { 11792, 10, -4 },
              { -15302, 10, -4 },
              { -47028, 10, -4 },
              { -27631, 10, -4 },
              { -4314, 10, -4 },
              { -50212, 10, -4 },
              { -29533, 10, -4 },
              { 34134, 10, -4 },
              { -607, 10, -3 },
              { -18516, 10, -4 },
              { 52471, 10, -4 },
              { -33012, 10, -4 },
              { 54781, 10, -4 },
              { 63447, 10, -4 },
              { 47578, 10, -4 },
              { 66334, 10, -4 },
              { -20602, 10, -4 },
              { -9179, 10, -4 },
              { -12746, 10, -4 },
              { -42392, 10, -4 },
              { -33398, 10, -4 },
              { -41449, 10, -4 },
              { -2793, 10, -4 },
              { 6691, 10, -4 },
              { -6503, 10, -4 },
              { 4548, 10, -4 },
              { -15676, 10, -4 },
              { -3269, 10, -3 },
              { -38725, 10, -4 },
              { -21727, 10, -4 },
              { 10631, 10, -4 },
              { 20928, 10, -4 },
              { 17232, 10, -4 },
              { 8148, 10, -4 },
              { -52777, 10, -4 },
              { -42194, 10, -4 },
              { 5552, 10, -4 },
              { -54842, 10, -4 },
              { -55845, 10, -4 },
              { -50112, 10, -4 },
              { -3941, 10, -3 },
              { 2445, 10, -4 },
              { -62437, 10, -4 },
              { 40264, 10, -4 },
              { -32377, 10, -4 },
              { -40333, 10, -4 },
              { -36173, 10, -4 },
              { 50204, 10, -4 },
              { 50107, 10, -4 },
              { 36742, 10, -4 },
              { 58553, 10, -4 },
              { 75945, 10, -4 },
              { 66685, 10, -4 }
            },
            y {
              { -23483, 10, -4 },
              { -6535, 10, -4 },
              { 59089, 10, -4 },
              { 15043, 10, -4 },
              { -2244, 10, -3 },
              { 13195, 10, -4 },
              { -14055, 10, -4 },
              { -10539, 10, -4 },
              { 5026, 10, -4 },
              { -7139, 10, -4 },
              { -20304, 10, -4 },
              { -45643, 10, -4 },
              { 4081, 10, -4 },
              { -11999, 10, -4 },
              { -36025, 10, -4 },
              { -9224, 10, -4 },
              { -3924, 10, -4 },
              { -48118, 10, -4 },
              { -58828, 10, -4 },
              { 1444, 10, -4 },
              { -18549, 10, -4 },
              { -13645, 10, -4 },
              { 18192, 10, -4 },
              { -13236, 10, -4 },
              { 23593, 10, -4 },
              { 26989, 10, -4 },
              { 14829, 10, -4 },
              { 3725, 10, -3 },
              { -10179, 10, -4 },
              { 40667, 10, -4 },
              { 4571, 10, -3 },
              { -2345, 10, -4 },
              { 63638, 10, -4 },
              { 10535, 10, -4 },
              { -5259, 10, -4 },
              { 19974, 10, -4 },
              { -17788, 10, -4 },
              { -19931, 10, -4 },
              { -28846, 10, -4 },
              { -45907, 10, -4 },
              { -1291, 10, -3 },
              { -39359, 10, -4 },
              { -36479, 10, -4 },
              { -13026, 10, -4 },
              { 469, 10, -4 },
              { -3838, 10, -4 },
              { 6138, 10, -4 },
              { -49557, 10, -4 },
              { -43125, 10, -4 },
              { -6099, 10, -3 },
              { -67477, 10, -4 },
              { -28836, 10, -4 },
              { -18788, 10, -4 },
              { -10505, 10, -4 },
              { -23805, 10, -4 },
              { -4043, 10, -4 },
              { -15607, 10, -4 },
              { 23331, 10, -4 },
              { 5189, 10, -4 },
              { 20013, 10, -4 },
              { 2071, 10, -3 },
              { 40637, 10, -4 },
              { 47356, 10, -4 },
              { -24213, 10, -4 },
              { -18671, 10, -4 },
              { 74491, 10, -4 },
              { 61826, 10, -4 },
              { 5945, 10, -3 },
              { 18344, 10, -4 },
              { 30325, 10, -4 },
              { 189, 10, -2 },
              { -19816, 10, -4 },
              { -17384, 10, -4 },
              { -26222, 10, -4 }
            },
            z {
              { 7715, 10, -4 },
              { 22885, 10, -4 },
              { -5625, 10, -4 },
              { -4764, 10, -4 },
              { -1041, 10, -4 },
              { -3362, 10, -4 },
              { 10703, 10, -4 },
              { 198, 10, -4 },
              { -12628, 10, -4 },
              { 6715, 10, -4 },
              { 9197, 10, -4 },
              { -7627, 10, -4 },
              { 3061, 10, -4 },
              { -615, 10, -4 },
              { -479, 10, -4 },
              { -508, 10, -3 },
              { 19755, 10, -4 },
              { -22352, 10, -4 },
              { -12443, 10, -4 },
              { -258, 10, -4 },
              { -1606, 10, -4 },
              { 22352, 10, -4 },
              { 1395, 10, -4 },
              { 1096, 10, -3 },
              { -2453, 10, -4 },
              { 2562, 10, -4 },
              { -7996, 10, -4 },
              { -4888, 10, -4 },
              { 12054, 10, -4 },
              { 146, 10, -4 },
              { -3484, 10, -4 },
              { -3338, 10, -4 },
              { -932, 10, -3 },
              { 714, 10, -4 },
              { -11621, 10, -4 },
              { 9372, 10, -4 },
              { -18804, 10, -4 },
              { 19159, 10, -4 },
              { 951, 10, -3 },
              { -3651, 10, -4 },
              { -10137, 10, -4 },
              { 9842, 10, -4 },
              { -5572, 10, -4 },
              { -13955, 10, -4 },
              { -7983, 10, -4 },
              { 28391, 10, -4 },
              { 19225, 10, -4 },
              { -28316, 10, -4 },
              { -27543, 10, -4 },
              { -10971, 10, -4 },
              { -11788, 10, -4 },
              { -21, 10, -4 },
              { -10061, 10, -4 },
              { 31315, 10, -4 },
              { 24211, 10, -4 },
              { 12457, 10, -4 },
              { 2049, 10, -3 },
              { 5244, 10, -4 },
              { -10102, 10, -4 },
              { -192, 10, -4 },
              { -17214, 10, -4 },
              { -7743, 10, -4 },
              { 1137, 10, -4 },
              { 1511, 10, -3 },
              { -5771, 10, -4 },
              { -10638, 10, -4 },
              { -1377, 10, -4 },
              { -18936, 10, -4 },
              { 19866, 10, -4 },
              { 685, 10, -3 },
              { 8274, 10, -4 },
              { -26235, 10, -4 },
              { -24038, 10, -4 },
              { -11831, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0454F2EE00000002"
              },
              {
                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 { 1089606, 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 {
                  "10290309 65 18051979121604183737",
                  "10670039 82 18333453115221249860",
                  "10906281 52 18121213187516311689",
                  "10940486 97 18056764458370770143",
                  "11049842 53 17691951683952047674",
                  "11093857 51 17618472425452773984",
                  "11315621 246 18270683181301715382",
                  "11477941 20 18268429225645932756",
                  "11513181 2 18196087733842718350",
                  "11763715 3 18192164904325826590",
                  "12788726 201 18261108569242341482",
                  "13690498 29 18339929307001306190",
                  "13757389 114 18413390938891116391",
                  "13911987 19 18191286218757936421",
                  "14114211 68 17621879786518375489",
                  "14415361 349 17771896392892579807",
                  "14790565 3 17976816480965894369",
                  "15001296 14 18333447647475395616",
                  "15064981 113 18124018041071997142",
                  "15198563 99 18340204218808949702",
                  "15297060 5 17982453693976144864",
                  "15684970 41 17903659696974364347",
                  "15705408 1 17687171402630968373",
                  "15876981 60 18262521523626022646",
                  "16087824 20 18336266757361645289",
                  "19304144 158 18272645788946933432",
                  "19319366 153 17677040223615561387",
                  "20101258 96 18191874646030459715",
                  "20511986 3 17604138246984925556",
                  "21033650 10 18188789262195079754",
                  "21133410 127 17105104898001003220",
                  "21796203 349 17901417737827073027",
                  "23576562 1 18121770897704688527",
                  "255183 451 17765711717332959791",
                  "497634 4 17917445245193144658",
                  "550186 7 18342456984958250951",
                  "6058803 2 17752188514146824474",
                  "6608658 132 18334850645411870510",
                  "6700243 42 18200323224911897782"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 71306, 10, -2 },
                  { 1379, 10, -2 },
                  { 822, 10, -2 },
                  { 16, 10, -1 },
                  { 2952, 10, -2 },
                  { 459, 10, -2 },
                  { 31, 10, -2 },
                  { -56, 10, -2 },
                  { -453, 10, -2 },
                  { -1484, 10, -2 },
                  { -475, 10, -2 },
                  { 116, 10, -2 },
                  { -127, 10, -2 },
                  { 67, 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 { 1540219, 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 { 3933, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              66,
              88,
              71,
              73,
              33,
              5,
              178,
              45,
              128,
              50,
              18,
              168,
              68,
              77,
              173,
              108,
              39,
              145,
              152,
              94,
              53,
              84,
              151,
              120,
              175,
              121,
              42,
              123,
              90,
              165,
              116,
              21,
              24,
              163,
              190,
              166,
              92,
              46,
              93,
              107,
              137,
              133,
              160,
              112,
              86,
              30,
              61,
              106,
              177,
              109,
              189,
              119,
              95,
              75,
              64,
              126,
              196,
              6,
              56,
              169,
              83,
              32,
              100,
              127,
              157,
              102,
              19,
              44,
              97,
              25,
              7,
              20,
              179,
              147,
              105,
              11,
              187,
              115,
              17,
              167,
              91,
              148,
              129,
              72,
              82,
              103,
              180,
              176,
              54,
              154,
              185,
              51,
              118,
              98,
              184,
              16,
              78,
              132,
              140,
              28,
              139,
              31,
              194,
              76,
              172,
              79,
              131,
              43,
              62,
              58,
              158,
              192,
              153,
              8,
              4,
              136,
              142,
              15,
              38,
              40,
              162,
              143,
              174,
              67,
              113,
              182,
              149,
              60,
              193,
              104,
              146,
              65,
              22,
              170,
              70,
              138,
              117,
              155,
              80,
              99,
              122,
              29,
              96,
              191,
              130,
              101,
              150,
              89,
              186,
              144,
              41,
              36,
              171,
              48,
              110,
              135,
              161,
              74,
              59,
              125,
              47,
              81,
              12,
              87,
              69,
              52,
              111,
              9,
              164,
              188,
              124,
              57,
              1,
              181,
              14,
              34,
              37,
              27,
              3,
              134,
              49,
              156,
              114,
              23,
              55,
              85,
              195,
              183,
              141,
              26,
              10,
              159,
              63,
              35,
              13
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.68",
          "10 0.18",
          "11 0.27",
          "12 -0.19",
          "13 -0.18",
          "14 0.45",
          "15 0.37",
          "18 -0.2",
          "19 -0.2",
          "2 -0.57",
          "20 -0.33",
          "21 0.3",
          "22 0.3",
          "24 0.28",
          "25 -0.15",
          "26 -0.15",
          "27 0.26",
          "28 -0.15",
          "29 0.69",
          "3 -0.36",
          "30 -0.15",
          "31 0.08",
          "32 0.06",
          "33 0.28",
          "34 -0.04",
          "35 0.11",
          "36 0.18",
          "37 0.18",
          "4 -0.02",
          "40 0.1",
          "48 0.1",
          "49 0.1",
          "5 -0.81",
          "50 0.1",
          "51 0.1",
          "58 0.15",
          "6 0.05",
          "62 0.15",
          "63 0.15",
          "64 0.4",
          "65 0.37",
          "7 -0.66",
          "8 -0.49",
          "9 -0.41"
        }
      },
      {
        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 {
          "13",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 6 cation",
          "1 8 donor",
          "1 9 acceptor",
          "5 4 9 32 34 35 rings",
          "5 6 13 20 23 25 rings",
          "6 23 25 26 28 30 31 rings",
          "6 5 10 11 13 14 20 rings",
          "6 7 10 16 17 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}