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      "structure": {
        "id": "21805cb8-6397-42ab-93b9-c1bdc2b1a533",
        "molfile": "\n  Marvin  01132101532D          \n\n 35 34  0  0  0  0            999 V2000\n   20.5274  -12.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.0826  -12.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   21.1505  -11.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   21.9796  -11.0040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   22.4601  -11.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   22.9454  -10.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   21.7730  -10.2435    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   16.8896  -14.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.4772  -13.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.6521  -13.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.2397  -12.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4147  -12.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0022  -12.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1773  -12.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7648  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9398  -11.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5273  -10.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7023  -10.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2898   -9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4649   -9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0524   -9.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2274   -9.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8150   -8.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9899   -8.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2274   -7.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.7146  -14.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1991  -13.5101    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n   18.9834  -13.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.9834  -14.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1991  -14.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   17.9858  -12.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.3884  -13.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0212  -12.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.2164  -12.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.7911  -11.5777    0.0000 O   0  0  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  2  0  0  0  0\n  4  6  2  0  0  0  0\n  4  7  1  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 11 12  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 15 16  1  0  0  0  0\n 16 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 20 21  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 23 25  1  0  0  0  0\n 26  8  1  0  0  0  0\n 27 26  1  0  0  0  0\n 27 28  1  0  0  0  0\n 28 29  1  0  0  0  0\n 29 30  1  0  0  0  0\n 30 26  2  0  0  0  0\n 27 31  1  0  0  0  0\n 27 32  1  0  0  0  0\n 32 33  1  0  0  0  0\n 31 34  1  0  0  0  0\n 34 35  1  0  0  0  0\nM  CHG  2   7  -1  27   1\nM  END",
        "smiles": "CC[N+]1(CCN=C1CCCCCCCCCCCCCCCC(C)C)CCO.CCOS(=O)(=O)[O-]",
        "formula": "C25H51N2O.C2H5O4S",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "RACEMIC",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "520.8111",
        "optical_activity": "( + / - )",
        "references": [
          "2a13e206-e97f-4a4f-a49c-cc5bf46ebdf3",
          "e2076ca8-b920-40b1-8104-2d338da99f27"
        ],
        "stereo_centers": 1
      },
      "unii": "MZE1E3A2ZS"
    }
  ]
}