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0  0  0\n   11.7454   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0305   -6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3157   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6008   -6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8859   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1757   -6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4609   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7460   -6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2162   -6.1787    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.8278   -7.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3163   -6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0310   -7.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.3144   -6.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.0293   -7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  3  2  1  0  0  0  0\n  4  3  1  0  0  0  0\n  5  4  1  0  0  0  0\n  6  5  1  0  0  0  0\n  7  6  1  0  0  0  0\n  8  7  1  0  0  0  0\n  9  8  1  0  0  0  0\n 10  9  1  0  0  0  0\n 11 10  1  0  0  0  0\n 12 11  1  0  0  0  0\n 16 12  1  0  0  0  0\n 15 13  1  0  0  0  0\n 15 14  2  0  0  0  0\n 15 16  1  0  0  0  0\n  2  1  1  0  0  0  0\n  1 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 39 38  1  0  0  0  0\n 38 54  1  0  0  0  0\n 40 39  1  0  0  0  0\n 41 40  1  0  0  0  0\n 42 41  1  0  0  0  0\n 43 42  1  0  0  0  0\n 44 43  1  0  0  0  0\n 45 44  1  0  0  0  0\n 46 45  1  0  0  0  0\n 47 46  1  0  0  0  0\n 48 47  1  0  0  0  0\n 49 48  1  0  0  0  0\n 53 49  1  0  0  0  0\n 52 50  1  0  0  0  0\n 52 51  2  0  0  0  0\n 52 53  1  0  0  0  0\n 54 55  1  0  0  0  0\n 21 20  1  0  0  0  0\n 20 36  1  0  0  0  0\n 22 21  1  0  0  0  0\n 23 22  1  0  0  0  0\n 24 23  1  0  0  0  0\n 25 24  1  0  0  0  0\n 26 25  1  0  0  0  0\n 27 26  1  0  0  0  0\n 28 27  1  0  0  0  0\n 29 28  1  0  0  0  0\n 30 29  1  0  0  0  0\n 31 30  1  0  0  0  0\n 35 31  1  0  0  0  0\n 34 32  1  0  0  0  0\n 34 33  2  0  0  0  0\n 34 35  1  0  0  0  0\n 36 37  1  0  0  0  0\nM  CHG  4  13  -1  19   3  32  -1  50  -1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15\nM  SAL   1 15  16  17  18  20  21  22  23  24  25  26  27  28  29  30  31\nM  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46\nM  SAL   1  9  47  48  49  50  51  52  53  54  55\nM  SPA   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15\nM  SPA   1  3  16  17  18\nM  SDI   1  4    4.4078   -8.0022    4.4078   -5.7587\nM  SDI   1  4   16.4493   -5.7587   16.4493   -8.0022\nM  SMT   1 3\nM  END",
        "smiles": "CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[Al+3]",
        "formula": "3C16H31O2.Al",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "793.2318",
        "optical_activity": "NONE",
        "references": [
          "35d14891-06b0-4262-827d-cc2c499ed523",
          "5ca4b208-8612-4034-a723-49dd6f035421"
        ],
        "stereo_centers": 0
      },
      "unii": "RDZ44G3936"
    }
  ]
}