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      "structure": {
        "id": "949aa573-dc45-4daf-9ec4-a21f5e40734f",
        "molfile": "\n  Marvin  01132107432D          \n\n 29 30  0  0  0  0            999 V2000\n    8.2460  -12.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5265  -12.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5265  -11.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2386  -10.8568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2386  -10.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5187   -9.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5187   -8.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8029   -8.3889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n    8.2313   -8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2313   -7.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9512   -8.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9512   -9.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6640  -10.0245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2568  -10.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0758   -9.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3812  -10.4369    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    6.8192  -12.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1035  -12.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8192  -13.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1035  -13.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3858  -13.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1035  -14.5632    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.5265  -13.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2460  -13.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9604  -13.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6732  -13.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.6732  -12.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9542  -12.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3150  -10.2381    0.0000 Ca  0  2  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  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  1  0  0  0  0\n  7  9  2  0  0  0  0\n  9 10  1  0  0  0  0\n  9 11  1  0  0  0  0\n 11 12  2  0  0  0  0\n 12  5  1  0  0  0  0\n 12 13  1  0  0  0  0\n 13 14  2  0  0  0  0\n 13 15  2  0  0  0  0\n 13 16  1  0  0  0  0\n  2 17  2  0  0  0  0\n 17 18  1  0  0  0  0\n 17 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 20 21  2  0  0  0  0\n 20 22  1  0  0  0  0\n 19 23  2  0  0  0  0\n 23 24  1  0  0  0  0\n 24  1  2  0  0  0  0\n 24 25  1  0  0  0  0\n 25 26  2  0  0  0  0\n 26 27  1  0  0  0  0\n 27 28  2  0  0  0  0\n 28  1  1  0  0  0  0\nM  CHG  3  16  -1  22  -1  29   2\nM  END",
        "smiles": "Cc1cc(c(cc1Cl)/N=N/c2c3ccccc3cc(c2O)C(=O)[O-])S(=O)(=O)[O-].[Ca+2]",
        "formula": "C18H11ClN2O6S.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 1,
        "molecular_weight": "458.8875",
        "optical_activity": "NONE",
        "references": [
          "7ebdfa17-88dd-49ed-a6fd-59b3612b455e",
          "3c532c2a-05c1-4cdd-8e5e-1a2c08b9ea25"
        ],
        "stereo_centers": 0
      },
      "unii": "3S62RPH1XY"
    }
  ]
}