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0  0  0\n    6.8686   -0.5173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.1660    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0458    0.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.8536   -3.6922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.4318   -2.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4296   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3561   -2.2767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3664   -1.8668    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   -0.7758   -1.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0799   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7595   -3.0239    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n    8.7595   -3.0239    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n  7  8  1  0  0  0  0\n 22 23  1  0  0  0  0\n  1  2  2  0  0  0  0\n 23 24  2  0  0  0  0\n 24 17  1  0  0  0  0\n  8  9  2  0  0  0  0\n 14 25  1  0  0  0  0\n  5  6  2  0  0  0  0\n 25 26  2  0  0  0  0\n  9 10  1  0  0  0  0\n 26 27  1  0  0  0  0\n  6  1  1  0  0  0  0\n 27 28  1  0  0  0  0\n 10 11  2  0  0  0  0\n 28 29  2  0  0  0  0\n 29 14  1  0  0  0  0\n 27 30  2  3  0  0  0\n 11 12  1  0  0  0  0\n 30 31  1  0  0  0  0\n 31 32  1  0  0  0  0\n 12 13  2  0  0  0  0\n 30 33  1  0  0  0  0\n 13  8  1  0  0  0  0\n 33 34  1  0  0  0  0\n  2  3  1  0  0  0  0\n 34 35  2  0  0  0  0\n  7 14  2  3  0  0  0\n 35 36  1  0  0  0  0\n 36 37  2  0  0  0  0\n 11 15  1  0  0  0  0\n 37 38  1  0  0  0  0\n  3  4  2  0  0  0  0\n 38 39  2  0  0  0  0\n 39 34  1  0  0  0  0\n 15 16  1  0  0  0  0\n 21 40  1  0  0  0  0\n 38 41  1  0  0  0  0\n 16 17  1  0  0  0  0\n 15 18  1  0  0  0  0\n 41 42  1  0  0  0  0\n 41 43  2  0  0  0  0\n 41 44  2  0  0  0  0\n 18 19  1  0  0  0  0\n 40 45  1  0  0  0  0\n 40 46  2  0  0  0  0\n 40 47  2  0  0  0  0\n 17 20  2  0  0  0  0\n  5  7  1  0  0  0  0\n  6 48  1  0  0  0  0\n 20 21  1  0  0  0  0\n 48 49  1  0  0  0  0\n 48 50  2  0  0  0  0\n 48 51  2  0  0  0  0\n  4  5  1  0  0  0  0\n 21 22  2  0  0  0  0\nM  CHG  6  30   1  42  -1  45  -1  49  -1  52   1  53   1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1  2  52  53\nM  SPA   1  1  52\nM  SDI   1  4    8.3395   -3.4439    8.3395   -2.6039\nM  SDI   1  4    9.1795   -2.6039    9.1795   -3.4439\nM  SMT   1 2\nM  END",
        "smiles": "CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[Na+].[Na+]",
        "formula": "C37H34N2O9S3.2Na",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "792.8531",
        "optical_activity": "NONE",
        "references": [
          "bd13b718-0f4f-4619-880b-e8d7c00212ea",
          "4e0eb742-bce1-48ff-8d69-b6317a081e87"
        ],
        "stereo_centers": 0
      },
      "unii": "PPQ093M8HR"
    }
  ]
}