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          "molfile": "\n  Marvin  01132108402D          \n\n 22 22  0  0  0  0            999 V2000\n    6.9842   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2692   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5541   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8390   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1240   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  3  0  0\n    4.1240   -3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4090   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6938   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9791   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2642   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5500   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5516   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1634   -0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8756   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8749   -2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5906   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -2.3028   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0178   -0.8406    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0\n   -3.7300   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0186   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2605   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9753   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  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  5  6  1  0  0  0  0\n  7  5  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  9 22  2  0  0  0  0\n 11 10  2  0  0  0  0\n 12 11  1  0  0  0  0\n 13 12  1  0  0  0  0\n 21 12  2  0  0  0  0\n 14 13  1  0  0  0  0\n 14 15  2  0  0  0  0\n 16 14  1  0  0  0  0\n 17 16  1  0  0  0  0\n 18 17  1  0  0  0  0\n 19 18  1  0  0  0  0\n 18 20  1  0  0  0  0\n 22 21  1  0  0  0  0\nM  CHG  1  18   1\nM  END",
          "smiles": "CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O",
          "formula": "C16H26NO4S",
          "atropisomerism": "No",
          "charge": 1,
          "count": 1,
          "stereochemistry": "RACEMIC",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "95710b39-8cbd-4d98-ae39-6a796469706a"
          },
          "defined_stereo": 0,
          "ez_centers": 0,
          "molecular_weight": "328.4486",
          "optical_activity": "( + / - )",
          "stereo_centers": 1
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "041608d6-6eda-4612-9c87-47d562ed243e",
      "version": "10",
      "structure": {
        "id": "aed6c50b-7785-43ff-8961-45909ab6f02f",
        "molfile": "\n  Marvin  01132109042D          \n\n 33 33  0  0  0  0            999 V2000\n   -3.7300   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0178   -0.8406    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0\n   -2.3028   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.5906   -0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8756   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.1634   -0.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5516   -1.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -3.0186   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8749   -2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5500   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2642   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9791   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9753   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2605   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6938   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.4090   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1240   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8390   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5541   -2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2692   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9842   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1240   -3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1334   -2.3320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8484   -2.7435    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.7260   -3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5423   -1.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9931   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9922   -1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7060   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4238   -1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4218   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7047   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2731   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n 15 16  1  0  0  0  0\n  3  4  1  0  0  0  0\n 16 17  1  0  0  0  0\n  2  8  1  0  0  0  0\n 17 18  1  0  0  0  0\n  5  9  2  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n  7 10  2  0  0  0  0\n 20 21  1  0  0  0  0\n 17 22  1  0  0  0  0\n 23 24  1  0  0  0  0\n 10 11  1  0  0  0  0\n  4  5  1  0  0  0  0\n 11 12  2  0  0  0  0\n 23 25  2  0  0  0  0\n  2  3  1  0  0  0  0\n 26 23  2  0  0  0  0\n 12 13  1  0  0  0  0\n  5  6  1  0  0  0  0\n 27 28  2  0  0  0  0\n 13 14  2  0  0  0  0\n 28 29  1  0  0  0  0\n 14  7  1  0  0  0  0\n 29 30  2  0  0  0  0\n  1  2  1  0  0  0  0\n 30 31  1  0  0  0  0\n 12 15  1  0  0  0  0\n 31 32  2  0  0  0  0\n 32 27  1  0  0  0  0\n  6  7  1  0  0  0  0\n 27 33  1  0  0  0  0\n 30 23  1  0  0  0  0\nM  CHG  2   2   1  24  -1\nM  END",
        "smiles": "CCOCC(COc1ccc(cc1)NC(=O)CC[S+](C)C)O.Cc1ccc(cc1)S(=O)(=O)[O-]",
        "formula": "C16H26NO4S.C7H7O3S",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "RACEMIC",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "499.6437",
        "optical_activity": "( + / - )",
        "references": [
          "a73f00b9-fee8-43b0-8b0b-ada8bf9fc0b7",
          "dbfafeb1-1e4b-4409-a23e-a00397301175",
          "90171030-490d-4263-aaa5-133610362eda"
        ],
        "stereo_centers": 1
      },
      "unii": "C9J89787U1"
    }
  ]
}