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        "molfile": "\n  Marvin  01132110322D          \n\n 31 32  0  0  0  0            999 V2000\n    4.6853   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8262   -8.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6056   -8.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2350   -8.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0939   -7.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3192   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.1736   -6.3638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    5.6151   -5.9923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.3989   -6.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7233   -6.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4395   -7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1561   -6.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8678   -7.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8678   -8.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1561   -8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4395   -8.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1561   -9.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3572   -9.6180    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.2968  -10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9781   -9.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5843   -8.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2181   -8.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0726   -7.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.7064   -6.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4812   -6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.6267   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9929   -8.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1969   -9.0515    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    3.4223   -8.7698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.3379   -9.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3393   -7.2456    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n  1  2  2  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  1  6  1  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  5 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 11 12  2  0  0  0  0\n 12 13  1  0  0  0  0\n 13 14  2  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  2  0  0  0  0\n 11 16  1  0  0  0  0\n 15 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 17 19  2  0  0  0  0\n 17 20  2  0  0  0  0\n 14 21  1  0  0  0  0\n 21 22  1  0  0  0  0\n 22 23  2  0  0  0  0\n 23 24  1  0  0  0  0\n 24 25  2  0  0  0  0\n 25 26  1  0  0  0  0\n 26 27  2  0  0  0  0\n 22 27  1  0  0  0  0\n  2 28  1  0  0  0  0\n 28 29  1  0  0  0  0\n 28 30  2  0  0  0  0\nM  CHG  6   7   1   8  -1  18  -1  28   1  29  -1  31   1\nM  END",
        "smiles": "c1ccc(cc1)Nc2ccc(cc2S(=O)(=O)[O-])Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-].[Na+]",
        "formula": "C18H13N4O7S.Na",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "452.375",
        "optical_activity": "NONE",
        "references": [
          "da93d997-1cb0-4bf9-a54f-df8d85cfb552",
          "c4bdffb0-0b80-416f-b62f-adc651e28f2b"
        ],
        "stereo_centers": 0
      },
      "unii": "P0XV7XM57J"
    }
  ]
}