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0  0  0  0  0\n    3.1998   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.2760   -6.3419    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n    7.1708   -4.8706    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n   10.5345   -7.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5345   -7.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8157   -8.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1080   -7.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1080   -7.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8157   -6.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8157   -5.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5233   -5.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5233   -4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2403   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2403   -3.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5213   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8089   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8089   -4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0935   -3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0935   -2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3802   -3.4531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   10.5213   -2.2117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\n   11.9526   -4.6821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5443   -5.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.3653   -3.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6694   -5.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.3929   -6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2528   -8.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9655   -7.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9655   -7.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2472   -6.7502    0.0000 C   0  0  0  0  0  0  0  0  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  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  5  6  1  0  0  0  0\n  6  7  2  0  0  0  0\n  7  8  1  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  2  0  0  0  0\n  9 11  1  0  0  0  0\n  8 12  2  0  0  0  0\n 12 13  1  0  0  0  0\n 12 14  1  0  0  0  0\n 14 15  2  0  0  0  0\n 15  6  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  2  0  0  0  0\n 16 18  2  0  0  0  0\n 16 19  1  0  0  0  0\n  3 20  2  0  0  0  0\n 20 21  1  0  0  0  0\n 20 22  1  0  0  0  0\n 22 23  2  0  0  0  0\n 23 24  1  0  0  0  0\n 24  2  2  0  0  0  0\n 32 31  2  0  0  0  0\n 33 32  1  0  0  0  0\n 34 33  2  0  0  0  0\n 35 34  1  0  0  0  0\n 36 35  2  0  0  0  0\n 31 36  1  0  0  0  0\n 36 37  1  0  0  0  0\n 37 38  2  0  0  0  0\n 38 39  1  0  0  0  0\n 40 39  1  0  0  0  0\n 41 40  2  0  0  0  0\n 42 41  1  0  0  0  0\n 43 42  2  0  0  0  0\n 44 43  1  0  0  0  0\n 39 44  2  0  0  0  0\n 43 45  1  0  0  0  0\n 45 46  2  0  0  0  0\n 45 47  1  0  0  0  0\n 42 48  1  0  0  0  0\n 40 49  1  0  0  0  0\n 49 50  2  0  0  0  0\n 49 51  2  0  0  0  0\n 49 52  1  0  0  0  0\n 35 53  1  0  0  0  0\n 32 54  1  0  0  0  0\n 54 55  2  0  0  0  0\n 55 56  1  0  0  0  0\n 56 57  2  0  0  0  0\n 57 31  1  0  0  0  0\nM  CHG  7   1   1  11  -1  19  -1  29   1  30   2  47  -1  52  -1\nM  END",
        "smiles": "c1ccc2c(c1)ccc(c2/N=N/c3cc(c(cc3S(=O)(=O)[O-])Cl)C(=O)[O-])O.c1ccc2c(c1)ccc(c2/N=N/c3cc(c(cc3S(=O)(=O)[O-])Cl)C(=O)[O-])O.[Ca+2].[Na+].[Na+]",
        "formula": "2C17H9ClN2O6S.Ca.2Na",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 2,
        "molecular_weight": "895.6232",
        "optical_activity": "NONE",
        "references": [
          "e8f3c8f4-6b8e-4445-a105-697139010813",
          "3677505a-c12d-4373-ad0d-9c116d425991"
        ],
        "stereo_centers": 0
      },
      "unii": "8G74PB649I"
    }
  ]
}