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        "molfile": "\n  Marvin  01132110382D          \n\n 38 38  0  0  0  0            999 V2000\n    7.6626   -3.7104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4490   -4.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4379   -3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0112   -2.9626    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    6.9481   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9481   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6626   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6626   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9481   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2336   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2336   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5192   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5192   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.2336   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.8047   -2.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0902   -2.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3758   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3758   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.0902   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6613   -0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9469   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9469   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2324   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2324   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9469   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6613   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3758   -3.7104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1622   -4.5073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.1510   -3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7245   -2.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.6613   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.5180   -3.7104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7314   -4.5073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.1692   -2.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.2573   -3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8997   -7.7306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n    7.8997   -7.7306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n    7.8997   -7.7306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n  1  4  1  0  0  0  0\n  1  5  1  0  0  0  0\n  6  5  2  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  2  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  2  0  0  0  0\n 11 10  1  0  0  0  0\n 12 11  2  0  0  0  0\n 13 12  1  0  0  0  0\n 14 13  2  0  0  0  0\n  5 14  1  0  0  0  0\n 12 15  1  0  0  0  0\n 16 15  2  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 20 18  2  0  0  0  0\n 20 21  1  0  0  0  0\n 22 21  2  0  0  0  0\n 22 23  1  0  0  0  0\n 23 24  2  0  0  0  0\n 24 25  1  0  0  0  0\n 25 26  2  0  0  0  0\n 27 26  1  0  0  0  0\n 27 28  1  0  0  0  0\n 27 29  2  0  0  0  0\n 27 30  2  0  0  0  0\n 31 26  1  0  0  0  0\n 31 22  1  0  0  0  0\n 17 31  2  0  0  0  0\n 32 24  1  0  0  0  0\n 32 33  1  0  0  0  0\n 32 34  2  0  0  0  0\n 32 35  2  0  0  0  0\n  6 11  1  0  0  0  0\n  1  2  2  0  0  0  0\n  1  3  2  0  0  0  0\nM  CHG  6   4  -1  28  -1  33  -1  36   1  37   1  38   1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1  3  36  37  38\nM  SPA   1  1  36\nM  SDI   1  4    7.4797   -8.1506    7.4797   -7.3106\nM  SDI   1  4    8.3197   -7.3106    8.3197   -8.1506\nM  SMT   1 3\nM  END",
        "smiles": "c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3c(ccc4cc(cc(c43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]",
        "formula": "C20H11N2O10S3.3Na",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 1,
        "molecular_weight": "604.4771",
        "optical_activity": "NONE",
        "references": [
          "15dd8870-53bf-4a3b-8ab1-dc3d7d2303ca",
          "6b2fb452-f65f-476b-87d9-03fc2a7e0c87"
        ],
        "stereo_centers": 0
      },
      "unii": "Z525CBK9PG"
    }
  ]
}