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12  -1  28   1  39  -1  49  -1\nM  END",
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          "smiles": "[Al+3]",
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          "stereochemistry": "ACHIRAL",
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14.0010   -1.2459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   14.8302   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1801   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4760   -6.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   16.6508   -6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4717   -6.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8675   -4.1112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n   22.5818   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8683   -3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5810   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5830   -2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2943   -3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0086   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0097   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2906   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5792   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.5883   -3.4585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   25.1717   -4.0417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   25.1717   -2.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0008   -4.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4760   -7.8167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   18.3037   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3024   -7.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0174   -8.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7336   -7.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7308   -6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0156   -6.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.0130   -5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7263   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.2972   -5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4398   -5.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1510   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1528   -4.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   20.4373   -4.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   19.7200   -4.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.2983   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.5833   -4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8691   -4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8743   -5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.5897   -5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1528   -4.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1493   -3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8620   -2.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4404   -4.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7240   -4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7254   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0100   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.2964   -3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3027   -4.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0186   -4.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0070   -2.0722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0010   -1.2459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   14.8302   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1801   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4760   -6.9917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   16.6508   -6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4717   -6.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8675   -4.1112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n   22.5818   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.8683   -3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5810   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5830   -2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2943   -3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0086   -2.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0097   -2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   23.2906   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   22.5792   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   24.5883   -3.4585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   25.1717   -4.0417    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   25.1717   -2.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   24.0008   -4.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4760   -7.8167    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n 24 25  2  0  0  0  0\n  8 14  1  0  0  0  0\n 25 26  1  0  0  0  0\n 10 11  2  0  0  0  0\n 26 27  2  0  0  0  0\n 11 12  1  0  0  0  0\n 27 28  1  0  0  0  0\n 12 13  1  0  0  0  0\n 28 29  2  0  0  0  0\n 29 24  1  0  0  0  0\n 13 14  2  0  0  0  0\n 26 30  1  0  0  0  0\n  6  7  1  0  0  0  0\n 30 31  1  0  0  0  0\n  9 15  2  0  0  0  0\n 30 32  2  0  0  0  0\n  3  4  2  0  0  0  0\n 30 33  2  0  0  0  0\n 15 16  1  0  0  0  0\n  1 34  1  0  0  0  0\n  7  8  2  0  0  0  0\n 34 35  2  0  0  0  0\n 16 17  2  0  0  0  0\n 34 36  2  0  0  0  0\n 17 18  1  0  0  0  0\n 12 37  2  0  0  0  0\n  7  9  1  0  0  0  0\n 37 38  1  0  0  0  0\n 18 19  2  0  0  0  0\n 37 39  1  0  0  0  0\n 19  9  1  0  0  0  0\n 38 40  1  0  0  0  0\n  8 10  1  0  0  0  0\n 39 41  1  0  0  0  0\n 17 20  1  0  0  0  0\n 41 42  2  0  0  0  0\n  4  5  1  0  0  0  0\n 42 43  1  0  0  0  0\n 20 21  1  0  0  0  0\n 43 44  2  0  0  0  0\n  2  3  1  0  0  0  0\n 44 45  1  0  0  0  0\n 21 22  1  0  0  0  0\n 45 46  2  0  0  0  0\n 46 41  1  0  0  0  0\n  5  6  2  0  0  0  0\n 43 47  1  0  0  0  0\n 20 23  1  0  0  0  0\n 47 48  1  0  0  0  0\n  6  1  1  0  0  0  0\n 47 49  2  0  0  0  0\n 23 24  1  0  0  0  0\n 47 50  2  0  0  0  0\n 34 52  1  0  0  0  0\n105106  2  0  0  0  0\n105138  1  0  0  0  0\n110105  1  0  0  0  0\n106107  1  0  0  0  0\n107108  2  0  0  0  0\n108109  1  0  0  0  0\n109110  2  0  0  0  0\n110111  1  0  0  0  0\n111112  2  0  0  0  0\n111113  1  0  0  0  0\n112118  1  0  0  0  0\n112114  1  0  0  0  0\n113119  2  0  0  0  0\n123113  1  0  0  0  0\n114115  2  0  0  0  0\n115116  1  0  0  0  0\n116117  1  0  0  0  0\n116141  2  0  0  0  0\n117118  2  0  0  0  0\n119120  1  0  0  0  0\n120121  2  0  0  0  0\n121122  1  0  0  0  0\n121124  1  0  0  0  0\n122123  2  0  0  0  0\n124125  1  0  0  0  0\n124127  1  0  0  0  0\n125126  1  0  0  0  0\n127128  1  0  0  0  0\n128129  2  0  0  0  0\n133128  1  0  0  0  0\n129130  1  0  0  0  0\n130131  2  0  0  0  0\n130134  1  0  0  0  0\n131132  1  0  0  0  0\n132133  2  0  0  0  0\n134135  1  0  0  0  0\n134136  2  0  0  0  0\n134137  2  0  0  0  0\n138139  2  0  0  0  0\n138140  2  0  0  0  0\n138155  1  0  0  0  0\n141142  1  0  0  0  0\n141143  1  0  0  0  0\n142144  1  0  0  0  0\n143145  1  0  0  0  0\n145146  2  0  0  0  0\n150145  1  0  0  0  0\n146147  1  0  0  0  0\n147148  2  0  0  0  0\n147151  1  0  0  0  0\n148149  1  0  0  0  0\n149150  2  0  0  0  0\n151152  1  0  0  0  0\n151153  2  0  0  0  0\n151154  2  0  0  0  0\n 54 55  2  0  0  0  0\n 54 87  1  0  0  0  0\n 59 54  1  0  0  0  0\n 55 56  1  0  0  0  0\n 56 57  2  0  0  0  0\n 57 58  1  0  0  0  0\n 58 59  2  0  0  0  0\n 59 60  1  0  0  0  0\n 60 61  2  0  0  0  0\n 60 62  1  0  0  0  0\n 61 67  1  0  0  0  0\n 61 63  1  0  0  0  0\n 62 68  2  0  0  0  0\n 72 62  1  0  0  0  0\n 63 64  2  0  0  0  0\n 64 65  1  0  0  0  0\n 65 66  1  0  0  0  0\n 65 90  2  0  0  0  0\n 66 67  2  0  0  0  0\n 68 69  1  0  0  0  0\n 69 70  2  0  0  0  0\n 70 71  1  0  0  0  0\n 70 73  1  0  0  0  0\n 71 72  2  0  0  0  0\n 73 74  1  0  0  0  0\n 73 76  1  0  0  0  0\n 74 75  1  0  0  0  0\n 76 77  1  0  0  0  0\n 77 78  2  0  0  0  0\n 82 77  1  0  0  0  0\n 78 79  1  0  0  0  0\n 79 80  2  0  0  0  0\n 79 83  1  0  0  0  0\n 80 81  1  0  0  0  0\n 81 82  2  0  0  0  0\n 83 84  1  0  0  0  0\n 83 85  2  0  0  0  0\n 83 86  2  0  0  0  0\n 87 88  2  0  0  0  0\n 87 89  2  0  0  0  0\n 87104  1  0  0  0  0\n 90 91  1  0  0  0  0\n 90 92  1  0  0  0  0\n 91 93  1  0  0  0  0\n 92 94  1  0  0  0  0\n 94 95  2  0  0  0  0\n 99 94  1  0  0  0  0\n 95 96  1  0  0  0  0\n 96 97  2  0  0  0  0\n 96100  1  0  0  0  0\n 97 98  1  0  0  0  0\n 98 99  2  0  0  0  0\n100101  1  0  0  0  0\n100102  2  0  0  0  0\n100103  2  0  0  0  0\nM  CHG  8  31  -1  37   1  48  -1  51   3  52  -1  53   3  84  -1  90   1\nM  CHG  6 101  -1 104  -1 135  -1 141   1 152  -1 155  -1\nM  STY  2   1 MUL   2 MUL\nM  SAL   1  2  51  53\nM  SPA   1  1  51\nM  SDI   1  4    9.8779   -5.1728    9.8779   -4.3328\nM  SDI   1  4   10.7179   -4.3328   10.7179   -5.1728\nM  SMT   1 2\nM  SAL   2 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15\nM  SAL   2 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30\nM  SAL   2 15  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45\nM  SAL   2 15  46  47  48  49  50  52  54  55  56  57  58  59  60  61  62\nM  SAL   2 15  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77\nM  SAL   2 15  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92\nM  SAL   2 15  93  94  95  96  97  98  99 100 101 102 103 104 105 106 107\nM  SAL   2 15 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122\nM  SAL   2 15 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137\nM  SAL   2 15 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152\nM  SAL   2  3 153 154 155\nM  SPA   2 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15\nM  SPA   2 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30\nM  SPA   2 15  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45\nM  SPA   2  6  46  47  48  49  50  52\nM  SDI   2  4   12.7601   -8.6602   12.7601   -0.8259\nM  SDI   2  4   25.5917   -0.8259   25.5917   -8.6602\nM  SMT   2 3\nM  END",
        "smiles": "CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)/C(=C\\3C=C/C(=[N+](\\CC)/Cc4cccc(c4)S(=O)(=O)[O-])C=C3)/c5ccccc5S(=O)(=O)[O-].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)/C(=C\\3C=C/C(=[N+](\\CC)/Cc4cccc(c4)S(=O)(=O)[O-])C=C3)/c5ccccc5S(=O)(=O)[O-].CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)/C(=C\\3C=C/C(=[N+](\\CC)/Cc4cccc(c4)S(=O)(=O)[O-])C=C3)/c5ccccc5S(=O)(=O)[O-].[Al+3].[Al+3]",
        "formula": "3C37H34N2O9S3.2Al",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 6,
        "molecular_weight": "2294.5836",
        "optical_activity": "NONE",
        "references": [
          "d3e71def-1606-4473-a2e7-54709c6736b5"
        ],
        "stereo_centers": 0
      },
      "unii": "J9EQA3S2JM"
    }
  ]
}