PC-Compounds ::= {
  {
    id {
      id cid 70789197
    },
    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,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        117,
        118,
        119,
        120,
        121,
        122
      },
      element {
        s,
        s,
        s,
        s,
        s,
        s,
        s,
        s,
        al,
        al,
        al,
        al,
        al,
        al,
        al,
        al,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      radical {
        {
          aid 9,
          type triplet
        },
        {
          aid 10,
          type triplet
        },
        {
          aid 11,
          type triplet
        },
        {
          aid 12,
          type triplet
        },
        {
          aid 13,
          type triplet
        },
        {
          aid 14,
          type triplet
        },
        {
          aid 15,
          type triplet
        },
        {
          aid 16,
          type triplet
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        52,
        52,
        53,
        53,
        54,
        54,
        55,
        55,
        56,
        56,
        57,
        57,
        58,
        58,
        59,
        59,
        60,
        60,
        61,
        61,
        62,
        62,
        63,
        63,
        64,
        64,
        65,
        65,
        66,
        66,
        67,
        67,
        68,
        68,
        69,
        69,
        70,
        70,
        71,
        71,
        72,
        72,
        73,
        73,
        74,
        74,
        75,
        76,
        76,
        77,
        77,
        78,
        78
      },
      aid2 {
        20,
        28,
        33,
        34,
        21,
        29,
        36,
        37,
        22,
        30,
        38,
        39,
        23,
        31,
        40,
        41,
        24,
        32,
        43,
        44,
        25,
        35,
        45,
        46,
        26,
        42,
        47,
        48,
        27,
        49,
        50,
        51,
        28,
        52,
        53,
        29,
        54,
        55,
        30,
        56,
        57,
        31,
        58,
        59,
        32,
        60,
        61,
        35,
        62,
        63,
        42,
        64,
        65,
        49,
        66,
        67,
        68,
        71,
        68,
        75,
        71,
        76,
        69,
        70,
        72,
        73,
        74,
        75,
        77,
        78,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        117,
        118,
        119,
        120,
        121,
        122,
        69,
        77,
        70,
        79,
        75,
        80,
        72,
        81,
        73,
        82,
        74,
        83,
        76,
        84,
        85,
        78,
        86,
        87,
        88,
        89,
        90
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        single,
        complex,
        complex,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 68,
        above 17,
        top 69,
        bottom 18,
        below 77,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 69,
        above 20,
        top 70,
        bottom 68,
        below 79,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 70,
        above 21,
        top 69,
        bottom 75,
        below 80,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 71,
        above 17,
        top 72,
        bottom 19,
        below 81,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 72,
        above 22,
        top 71,
        bottom 73,
        below 82,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 73,
        above 23,
        top 74,
        bottom 72,
        below 83,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 74,
        above 24,
        top 73,
        bottom 76,
        below 84,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 75,
        above 18,
        top 70,
        bottom 25,
        below 85,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 76,
        above 19,
        top 74,
        bottom 78,
        below 86,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        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,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96,
          97,
          98,
          99,
          100,
          101,
          102,
          103,
          104,
          105,
          106,
          107,
          108,
          109,
          110,
          111,
          112,
          113,
          114,
          115,
          116,
          117,
          118,
          119,
          120,
          121,
          122
        },
        conformers {
          {
            x {
              { 109331, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 69972, 10, -4 },
              { 121104, 10, -4 },
              { 5135, 10, -3 },
              { 120921, 10, -4 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 53499, 10, -4 },
              { 138046, 10, -4 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 84651, 10, -4 },
              { 77331, 10, -4 },
              { 107252, 10, -4 },
              { 89651, 10, -4 },
              { 94651, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 72051, 10, -4 },
              { 111593, 10, -4 },
              { 6001, 10, -3 },
              { 11141, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 119113, 10, -4 },
              { 9955, 10, -3 },
              { 6019, 10, -3 },
              { 99651, 10, -4 },
              { 104651, 10, -4 },
              { 104651, 10, -4 },
              { 84651, 10, -4 },
              { 73671, 10, -4 },
              { 63671, 10, -4 },
              { 130615, 10, -4 },
              { 4635, 10, -3 },
              { 5635, 10, -3 },
              { 67892, 10, -4 },
              { 79753, 10, -4 },
              { 118014, 10, -4 },
              { 124194, 10, -4 },
              { 4269, 10, -3 },
              { 5635, 10, -3 },
              { 4635, 10, -3 },
              { 123, 10, -1 },
              { 128352, 10, -4 },
              { 77331, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 111972, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 43717, 10, -4 },
              { 56589, 10, -4 },
              { 147557, 10, -4 },
              { 135967, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 97742, 10, -4 },
              { 89651, 10, -4 },
              { 85991, 10, -4 },
              { 85991, 10, -4 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 81561, 10, -4 },
              { 68671, 10, -4 },
              { 104162, 10, -4 },
              { 6001, 10, -3 },
              { 98712, 10, -4 },
              { 95176, 10, -4 },
              { 85991, 10, -4 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 77177, 10, -4 },
              { 68671, 10, -4 },
              { 101251, 10, -4 },
              { 109048, 10, -4 },
              { 53905, 10, -4 },
              { 5789, 10, -3 },
              { 128897, 10, -4 },
              { 118393, 10, -4 },
              { 134249, 10, -4 },
              { 127063, 10, -4 },
              { 77331, 10, -4 },
              { 71962, 10, -4 },
              { 94651, 10, -4 },
              { 100021, 10, -4 },
              { 108681, 10, -4 },
              { 97942, 10, -4 },
              { 117341, 10, -4 },
              { 111972, 10, -4 },
              { 5135, 10, -3 },
              { 45981, 10, -4 },
              { 68671, 10, -4 },
              { 7404, 10, -3 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 2866, 10, -3 },
              { 39399, 10, -4 },
              { 39569, 10, -4 },
              { 41801, 10, -4 },
              { 5244, 10, -3 },
              { 62653, 10, -4 },
              { 152164, 10, -4 },
              { 148846, 10, -4 },
              { 140574, 10, -4 },
              { 13007, 10, -3 },
              { 25369, 10, -4 },
              { 2, 10, 0 },
              { 39399, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { 27858, 10, -4 },
              { 39524, 10, -4 },
              { -34524, 10, -4 },
              { -39524, 10, -4 },
              { -19524, 10, -4 },
              { 27858, 10, -4 },
              { 5987, 10, -4 },
              { 10476, 10, -4 },
              { 40729, 10, -4 },
              { 54524, 10, -4 },
              { -49524, 10, -4 },
              { -54524, 10, -4 },
              { -19524, 10, -4 },
              { 3321, 10, -3 },
              { 9588, 10, -4 },
              { 10476, 10, -4 },
              { -4524, 10, -4 },
              { 5476, 10, -4 },
              { -4524, 10, -4 },
              { 18076, 10, -4 },
              { 30864, 10, -4 },
              { -24524, 10, -4 },
              { -34524, 10, -4 },
              { -24524, 10, -4 },
              { 18076, 10, -4 },
              { 9077, 10, -4 },
              { 5476, 10, -4 },
              { 37639, 10, -4 },
              { 44524, 10, -4 },
              { -44524, 10, -4 },
              { -44524, 10, -4 },
              { -14524, 10, -4 },
              { 25779, 10, -4 },
              { 29937, 10, -4 },
              { 25779, 10, -4 },
              { 48185, 10, -4 },
              { 39525, 10, -4 },
              { -34524, 10, -4 },
              { -34524, 10, -4 },
              { -48185, 10, -4 },
              { -30864, 10, -4 },
              { 2896, 10, -4 },
              { -28185, 10, -4 },
              { -10864, 10, -4 },
              { 37639, 10, -4 },
              { 29937, 10, -4 },
              { -3524, 10, -4 },
              { 15497, 10, -4 },
              { 15476, 10, -4 },
              { 19136, 10, -4 },
              { 1815, 10, -4 },
              { 50511, 10, -4 },
              { 34038, 10, -4 },
              { 59524, 10, -4 },
              { 59524, 10, -4 },
              { -59524, 10, -4 },
              { -44524, 10, -4 },
              { -59524, 10, -4 },
              { -59524, 10, -4 },
              { -14524, 10, -4 },
              { -29524, 10, -4 },
              { 31131, 10, -4 },
              { 42721, 10, -4 },
              { 6498, 10, -4 },
              { 19369, 10, -4 },
              { 15476, 10, -4 },
              { 476, 10, -4 },
              { 5476, 10, -4 },
              { 14986, 10, -4 },
              { 20864, 10, -4 },
              { -9524, 10, -4 },
              { -19524, 10, -4 },
              { -24524, 10, -4 },
              { -19524, 10, -4 },
              { 14986, 10, -4 },
              { -9524, 10, -4 },
              { 2385, 10, -4 },
              { -4524, 10, -4 },
              { 2111, 10, -3 },
              { 23679, 10, -4 },
              { -3324, 10, -4 },
              { -25724, 10, -4 },
              { -27624, 10, -4 },
              { -16424, 10, -4 },
              { 10602, 10, -4 },
              { -3324, 10, -4 },
              { -3089, 10, -4 },
              { -1432, 10, -4 },
              { -3448, 10, -4 },
              { -1035, 10, -3 },
              { 52427, 10, -4 },
              { 5466, 10, -3 },
              { 35954, 10, -4 },
              { 27974, 10, -4 },
              { 65724, 10, -4 },
              { 56424, 10, -4 },
              { 65724, 10, -4 },
              { 56424, 10, -4 },
              { -62624, 10, -4 },
              { -62624, 10, -4 },
              { -47624, 10, -4 },
              { -38324, 10, -4 },
              { -65724, 10, -4 },
              { -56424, 10, -4 },
              { -65724, 10, -4 },
              { -56424, 10, -4 },
              { -17624, 10, -4 },
              { -8324, 10, -4 },
              { -32624, 10, -4 },
              { -32624, 10, -4 },
              { 35739, 10, -4 },
              { 25234, 10, -4 },
              { 47328, 10, -4 },
              { 4401, 10, -3 },
              { 10646, 10, -4 },
              { 433, 10, -4 },
              { 23518, 10, -4 },
              { 21285, 10, -4 },
              { 21676, 10, -4 },
              { 12376, 10, -4 },
              { -2624, 10, -4 },
              { -2624, 10, -4 }
            },
            style {
              annotation {
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up
              },
              aid1 {
                68,
                69,
                70,
                71,
                72,
                73,
                74,
                75,
                76
              },
              aid2 {
                17,
                20,
                21,
                17,
                22,
                23,
                24,
                25,
                78
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 24, 10, 2 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 51
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 16
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 36
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371F0703E007800100000000000000000000001200000002400
00000000000000000000001A00000880000814B080030008000004000000000000300000000000
00000000000000110002000000220000050000060001C0600C0000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H20O35S8.8Al.16H2O/c12-47(13,14)36-1-3-4(41-49
(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45
-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;/
h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27
,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;16*1H2/q;8*+1;;;;;;;;;;;;;;;;/p-8/t3-,
4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FTFYNJYNMCKWAJ-JQOFMKNESA-F"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "1463.713824"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H44Al8O51S8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "1464.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C1C(C(C(C(O1)OC2(C(C(C(O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al
])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O
[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H](
[C@H](O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=
O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 532, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "1463.713824"
      }
    },
    count {
      heavy-atom 78,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 17,
      tautomers -1
    }
  }
}