PC-Compounds ::= {
  {
    id {
      id cid 6918774
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        21,
        77,
        24,
        78,
        32,
        82,
        32,
        6,
        8,
        10,
        19,
        7,
        15,
        35,
        9,
        16,
        23,
        11,
        17,
        25,
        12,
        13,
        36,
        12,
        37,
        38,
        14,
        22,
        39,
        40,
        21,
        29,
        30,
        18,
        26,
        41,
        22,
        42,
        43,
        24,
        44,
        45,
        20,
        46,
        47,
        20,
        27,
        32,
        48,
        49,
        50,
        51,
        52,
        24,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        28,
        33,
        62,
        31,
        63,
        64,
        31,
        34,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        79,
        80,
        81
      },
      order {
        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,
        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,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 8,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 15,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 16,
        bottom 9,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 11,
        bottom 17,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 12,
        bottom 13,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 11,
        top 18,
        bottom 26,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 14,
        top 20,
        bottom 27,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 24,
        bottom 13,
        below 53,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 21,
        bottom 16,
        below 58,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 14,
        top 33,
        bottom 28,
        below 62,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 26,
        top 31,
        bottom 34,
        below 65,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82
        },
        conformers {
          {
            x {
              { -69412, 10, -4 },
              { -53583, 10, -4 },
              { 43454, 10, -4 },
              { 3083, 10, -3 },
              { -4339, 10, -4 },
              { -12306, 10, -4 },
              { -27986, 10, -4 },
              { 10304, 10, -4 },
              { -34108, 10, -4 },
              { -12392, 10, -4 },
              { 1725, 10, -3 },
              { -27231, 10, -4 },
              { -49824, 10, -4 },
              { 32552, 10, -4 },
              { -4687, 10, -4 },
              { -34282, 10, -4 },
              { 19072, 10, -4 },
              { 39609, 10, -4 },
              { -2392, 10, -4 },
              { 34118, 10, -4 },
              { -55155, 10, -4 },
              { 10188, 10, -4 },
              { -31156, 10, -4 },
              { -4956, 10, -3 },
              { 8953, 10, -4 },
              { 37713, 10, -4 },
              { 5492, 10, -3 },
              { 53204, 10, -4 },
              { -56569, 10, -4 },
              { -54022, 10, -4 },
              { 59552, 10, -4 },
              { 37304, 10, -4 },
              { 31138, 10, -4 },
              { 58844, 10, -4 },
              { -1194, 10, -3 },
              { -31074, 10, -4 },
              { -7856, 10, -4 },
              { -12095, 10, -4 },
              { -3164, 10, -3 },
              { -28474, 10, -4 },
              { 35526, 10, -4 },
              { -6558, 10, -4 },
              { -819, 10, -3 },
              { -3049, 10, -3 },
              { -31025, 10, -4 },
              { 15651, 10, -4 },
              { 17941, 10, -4 },
              { 4599, 10, -4 },
              { -11686, 10, -4 },
              { 1242, 10, -4 },
              { 39208, 10, -4 },
              { 36097, 10, -4 },
              { -5277, 10, -3 },
              { 15457, 10, -4 },
              { -23955, 10, -4 },
              { -40784, 10, -4 },
              { -31578, 10, -4 },
              { -53928, 10, -4 },
              { 3734, 10, -4 },
              { 3825, 10, -4 },
              { 18661, 10, -4 },
              { 35087, 10, -4 },
              { 59692, 10, -4 },
              { 58877, 10, -4 },
              { 56218, 10, -4 },
              { -51946, 10, -4 },
              { -67166, 10, -4 },
              { -56312, 10, -4 },
              { -48819, 10, -4 },
              { -64782, 10, -4 },
              { -51935, 10, -4 },
              { 70482, 10, -4 },
              { 57199, 10, -4 },
              { 33586, 10, -4 },
              { 34356, 10, -4 },
              { 20252, 10, -4 },
              { -72177, 10, -4 },
              { -50147, 10, -4 },
              { 55184, 10, -4 },
              { 5615, 10, -3 },
              { 6979, 10, -3 },
              { 42075, 10, -4 }
            },
            y {
              { -9213, 10, -4 },
              { -28878, 10, -4 },
              { 29502, 10, -4 },
              { 15608, 10, -4 },
              { 9548, 10, -4 },
              { -274, 10, -3 },
              { -864, 10, -4 },
              { 422, 10, -3 },
              { 5028, 10, -4 },
              { 16087, 10, -4 },
              { -3933, 10, -4 },
              { 1835, 10, -3 },
              { 5136, 10, -4 },
              { -565, 10, -3 },
              { -8985, 10, -4 },
              { -14907, 10, -4 },
              { 1627, 10, -3 },
              { 7724, 10, -4 },
              { 20498, 10, -4 },
              { 13489, 10, -4 },
              { -917, 10, -3 },
              { -9486, 10, -4 },
              { 7728, 10, -4 },
              { -1516, 10, -3 },
              { -5292, 10, -4 },
              { -1772, 10, -3 },
              { 6109, 10, -4 },
              { -18722, 10, -4 },
              { 15789, 10, -4 },
              { 8493, 10, -4 },
              { -5542, 10, -4 },
              { 17749, 10, -4 },
              { -30942, 10, -4 },
              { -30122, 10, -4 },
              { -10367, 10, -4 },
              { -2027, 10, -4 },
              { 25654, 10, -4 },
              { 9852, 10, -4 },
              { 22627, 10, -4 },
              { 25925, 10, -4 },
              { -8139, 10, -4 },
              { -3576, 10, -4 },
              { -19251, 10, -4 },
              { -21941, 10, -4 },
              { -19059, 10, -4 },
              { 19808, 10, -4 },
              { 24834, 10, -4 },
              { 17488, 10, -4 },
              { 2317, 10, -3 },
              { 2992, 10, -3 },
              { 22857, 10, -4 },
              { 6673, 10, -4 },
              { -15859, 10, -4 },
              { -14972, 10, -4 },
              { 6291, 10, -4 },
              { 5212, 10, -4 },
              { 18419, 10, -4 },
              { -10258, 10, -4 },
              { -641, 10, -4 },
              { -14643, 10, -4 },
              { -8079, 10, -4 },
              { -16119, 10, -4 },
              { 15244, 10, -4 },
              { 4664, 10, -4 },
              { -20596, 10, -4 },
              { 25629, 10, -4 },
              { 16937, 10, -4 },
              { 13257, 10, -4 },
              { 2084, 10, -4 },
              { 6991, 10, -4 },
              { 18918, 10, -4 },
              { -6248, 10, -4 },
              { -3634, 10, -4 },
              { -33389, 10, -4 },
              { -39273, 10, -4 },
              { -30538, 10, -4 },
              { -18383, 10, -4 },
              { -3354, 10, -3 },
              { -29536, 10, -4 },
              { -39909, 10, -4 },
              { -29736, 10, -4 },
              { 36129, 10, -4 }
            },
            z {
              { 3318, 10, -4 },
              { -9256, 10, -4 },
              { -9148, 10, -4 },
              { -22076, 10, -4 },
              { 177, 10, -3 },
              { -4058, 10, -4 },
              { -6495, 10, -4 },
              { 6934, 10, -4 },
              { 6733, 10, -4 },
              { 13339, 10, -4 },
              { -4204, 10, -4 },
              { 10381, 10, -4 },
              { 7722, 10, -4 },
              { -4233, 10, -4 },
              { -1595, 10, -3 },
              { -8796, 10, -4 },
              { 1156, 10, -3 },
              { -795, 10, -4 },
              { -9182, 10, -4 },
              { 12377, 10, -4 },
              { 4521, 10, -4 },
              { -14256, 10, -4 },
              { -18992, 10, -4 },
              { -8383, 10, -4 },
              { 192, 10, -2 },
              { 4374, 10, -4 },
              { -23, 10, -3 },
              { 3789, 10, -4 },
              { -1158, 10, -4 },
              { 22324, 10, -4 },
              { 8356, 10, -4 },
              { -11936, 10, -4 },
              { 97, 10, -4 },
              { 12352, 10, -4 },
              { 3839, 10, -4 },
              { 14657, 10, -4 },
              { 16209, 10, -4 },
              { 22303, 10, -4 },
              { 19436, 10, -4 },
              { 2604, 10, -4 },
              { -14553, 10, -4 },
              { -25257, 10, -4 },
              { -17517, 10, -4 },
              { -1248, 10, -4 },
              { -18423, 10, -4 },
              { 21372, 10, -4 },
              { 4893, 10, -4 },
              { -17014, 10, -4 },
              { -14152, 10, -4 },
              { -4963, 10, -4 },
              { 14989, 10, -4 },
              { 2072, 10, -3 },
              { 129, 10, -2 },
              { -22038, 10, -4 },
              { -27061, 10, -4 },
              { -23488, 10, -4 },
              { -16868, 10, -4 },
              { -17129, 10, -4 },
              { 2759, 10, -3 },
              { 16768, 10, -4 },
              { 23329, 10, -4 },
              { 14862, 10, -4 },
              { 3558, 10, -4 },
              { -10386, 10, -4 },
              { -6608, 10, -4 },
              { 112, 10, -4 },
              { 1431, 10, -4 },
              { -11758, 10, -4 },
              { 29528, 10, -4 },
              { 23795, 10, -4 },
              { 2492, 10, -3 },
              { 7696, 10, -4 },
              { 18896, 10, -4 },
              { -1029, 10, -3 },
              { 641, 10, -3 },
              { 1082, 10, -4 },
              { 1632, 10, -4 },
              { -1444, 10, -4 },
              { 22657, 10, -4 },
              { 8279, 10, -4 },
              { 12632, 10, -4 },
              { -16247, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0069927600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1476271, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 66115, 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 {
                  "10 15 16773789312156983018",
                  "10076449 9 17604153619881426126",
                  "10595046 47 18411139181394140157",
                  "11756154 67 17624989227283004582",
                  "12107183 9 17765722325542315699",
                  "12107698 1 18041278777364036652",
                  "12166972 35 18261111885363580844",
                  "12236239 1 18410294704919145464",
                  "12403259 415 14129059239866611725",
                  "12422481 6 17987802895169413765",
                  "12616971 3 18335143085255490885",
                  "12633257 1 17846500296829737905",
                  "12788726 201 17274834523235719168",
                  "13224815 77 18060421313199573717",
                  "13533116 47 18260831501534792872",
                  "13726171 33 17415861312061656208",
                  "13782708 43 17240482481485926170",
                  "14341114 176 18271527507120116410",
                  "14341114 328 18273219689970006039",
                  "14849402 71 18271518819266791288",
                  "14856354 85 18130514127894324975",
                  "15131766 46 18117289261891652085",
                  "15142383 8 18340483353139207432",
                  "15183329 4 18202002126931051823",
                  "15238133 3 17346043272711079105",
                  "15250474 111 18272082820885956023",
                  "15788980 27 18113899351277498197",
                  "15799311 1 18339372945274399043",
                  "1601671 61 17489595557972684421",
                  "17349148 13 18260551125679644600",
                  "17492 89 18124877863639446834",
                  "17844677 252 18187367597438504509",
                  "17857418 61 18342454828985024643",
                  "1813 80 18260840262693356573",
                  "19319366 153 18412258471774024038",
                  "19377110 9 18343587347415273954",
                  "20028762 73 18410570652801233490",
                  "20511986 3 18342727512089638717",
                  "21033648 29 16515959354429429276",
                  "21223535 225 16806154459492155381",
                  "21267235 1 18272371924404780230",
                  "22393880 68 17313372388545633453",
                  "23522609 53 18198370465969353225",
                  "23559900 14 18340756083472430144",
                  "23569914 152 16305931558288971055",
                  "23569943 247 17387964279482080298",
                  "3004659 81 18272095976596967806",
                  "3411729 13 16700878579296535024",
                  "34797466 226 16370730369627101941",
                  "350125 39 18343017770723050968",
                  "3633792 109 18114729491911645983",
                  "3680242 22 18130796611560648098",
                  "392239 28 18341900666883071515",
                  "4015057 19 17968663829831164217",
                  "4073 2 18336829817644306267",
                  "439807 62 18411135866428753347",
                  "460360 51 18056771926812170805",
                  "46194498 28 17530683225830220596",
                  "5104073 3 17917988395167944491",
                  "513202 73 18115026295246515461",
                  "6086070 43 17417509377286841233",
                  "70251023 43 17968091976468216096",
                  "7495541 125 18273212019110767496"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67623, 10, -2 },
                  { 1528, 10, -2 },
                  { 279, 10, -2 },
                  { 171, 10, -2 },
                  { 62, 10, -1 },
                  { 93, 10, -2 },
                  { -4, 10, -2 },
                  { 529, 10, -2 },
                  { 309, 10, -2 },
                  { -2, 10, 0 },
                  { -17, 10, -2 },
                  { 35, 10, -2 },
                  { -39, 10, -2 },
                  { -233, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1437126, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3721, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.68",
          "11 -0.28",
          "14 0.14",
          "15 0.14",
          "18 0.06",
          "2 -0.68",
          "21 0.28",
          "22 -0.29",
          "24 0.28",
          "3 -0.65",
          "32 0.66",
          "4 -0.57",
          "54 0.15",
          "77 0.4",
          "78 0.4",
          "8 0.14",
          "82 0.5"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 36, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 13 29 30 hydrophobe",
          "3 3 4 32 anion",
          "6 14 18 26 27 28 31 rings",
          "6 5 6 7 9 10 12 rings",
          "6 5 6 8 11 15 22 rings",
          "6 7 9 13 16 21 24 rings",
          "6 8 11 14 17 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 11,
      atom-chiral-def 11,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}