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        "molfile": "\n  Marvin  01132100482D          \n\n 37 32  0  0  0  0            999 V2000\n    4.9219   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7340   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1402   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9736   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3798   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9219   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6822   -3.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    2.0364   -3.6868    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0\n    4.9219   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7340   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1402   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9736   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3798   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9219   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6822   -3.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.9219   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7340   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1402   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9736   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3798   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9219   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6822   -3.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.9219   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7340   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1402   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9736   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3798   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -4.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9219   -5.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.4943   -3.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6822   -3.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  1  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  1  8  1  0  0  0  0\n  8  9  1  0  0  0  0\n 29 30  1  0  0  0  0\n 29 34  1  0  0  0  0\n 29 36  1  0  0  0  0\n 30 31  1  0  0  0  0\n 31 32  1  0  0  0  0\n 32 33  1  0  0  0  0\n 34 35  1  0  0  0  0\n 36 37  1  0  0  0  0\n 20 21  1  0  0  0  0\n 20 25  1  0  0  0  0\n 20 27  1  0  0  0  0\n 21 22  1  0  0  0  0\n 22 23  1  0  0  0  0\n 23 24  1  0  0  0  0\n 25 26  1  0  0  0  0\n 27 28  1  0  0  0  0\n 11 12  1  0  0  0  0\n 11 16  1  0  0  0  0\n 11 18  1  0  0  0  0\n 12 13  1  0  0  0  0\n 13 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 16 17  1  0  0  0  0\n 18 19  1  0  0  0  0\nM  CHG  5   9  -1  10   4  19  -1  28  -1  37  -1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   1   2   3   4   5   6   7   8   9  11  12  13  14  15  16\nM  SAL   1 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31\nM  SAL   1  6  32  33  34  35  36  37\nM  SPA   1  9   1   2   3   4   5   6   7   8   9\nM  SDI   1  4    3.2622   -5.6471    3.2622   -1.9639\nM  SDI   1  4    7.7998   -1.9639    7.7998   -5.6471\nM  SMT   1 4\nM  END",
        "smiles": "CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].CCCCC(CC)C[O-].[Ti+4]",
        "formula": "4C8H17O.Ti",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "RACEMIC",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "564.7479",
        "optical_activity": "( + / - )",
        "references": [
          "8f4e19b6-9bf4-4c0e-b4ea-28d0d7742d0d",
          "0bf0a4f4-f96a-4fbf-ae72-0228a37d5362"
        ],
        "stereo_centers": 4
      },
      "unii": "1W83K2M3O7"
    }
  ]
}