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          "molfile": "\n  Marvin  01132101312D          \n\n 30 33  0  0  0  0            999 V2000\n    5.6577   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9457   -0.6011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1200   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5343    0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9513   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2426   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2409   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9550   -3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6667   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3812   -3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0954   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0905   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3755   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6659   -1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5277   -1.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8158   -1.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1034   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1014   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8150   -0.1830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    1.3845   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6730   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6722   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0415   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0429   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6755   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3862   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3858   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3821    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0959    1.0513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.6658    1.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0  0  0  0\n  2  3  2  0  0  0  0\n  2  4  2  0  0  0  0\n  5  2  1  0  0  0  0\n  5  6  1  0  0  0  0\n 14  5  2  0  0  0  0\n  6  7  2  0  0  0  0\n 15  6  1  0  0  0  0\n  7  8  1  0  0  0  0\n  8  9  2  0  0  0  0\n  9 10  1  0  0  0  0\n 14  9  1  0  0  0  0\n 10 11  2  0  0  0  0\n 11 12  1  0  0  0  0\n 12 13  2  0  0  0  0\n 13 14  1  0  0  0  0\n 16 15  2  0  0  0  0\n 17 16  1  0  0  0  0\n 17 18  1  0  0  0  0\n 27 17  2  0  0  0  0\n 18 19  1  0  0  0  0\n 18 20  2  0  0  0  0\n 20 21  1  0  0  0  0\n 20 28  1  0  0  0  0\n 21 22  2  0  0  0  0\n 22 23  1  0  0  0  0\n 27 22  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 26 27  1  0  0  0  0\n 28 29  1  0  0  0  0\n 28 30  2  0  0  0  0\nM  CHG  2  19  -1  29  -1\nM  END",
          "smiles": "c1ccc2c(c1)ccc(c2S(=O)(=O)O)/N=N/c3c4ccccc4cc(c3[O-])C(=O)[O-]",
          "formula": "C21H12N2O6S",
          "atropisomerism": "No",
          "charge": -2,
          "count": 1,
          "stereochemistry": "ACHIRAL",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "02d74f6e-a418-4348-be22-0752b501cbf2"
          },
          "defined_stereo": 0,
          "ez_centers": 1,
          "molecular_weight": "420.3967",
          "optical_activity": "NONE",
          "stereo_centers": 0
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "fdddc64b-0c80-48ad-9a62-157005b823e2",
      "version": "9",
      "structure": {
        "id": "c9b61301-53c1-4d81-bdef-4a9baa51e461",
        "molfile": "\n  Marvin  01132110252D          \n\n 31 33  0  0  0  0            999 V2000\n    0.6730   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1034   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1014   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3845   -0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8158   -1.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5277   -1.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2426   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3858   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6722   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0415   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0429   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.6755   -3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3862   -2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8150   -0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.3821    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.0959    1.0513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    0.6658    1.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2409   -2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9550   -3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9513   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6659   -1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6667   -2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3812   -3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0954   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.0905   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.3755   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9457   -0.6011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6577   -0.1868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.1200   -0.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5343    0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7990    1.2050    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0  0  0  0\n  4 15  1  0  0  0  0\n  6  7  1  0  0  0  0\n 15 16  1  0  0  0  0\n 15 17  2  0  0  0  0\n  3  4  2  0  0  0  0\n  7 18  2  0  0  0  0\n  8  9  1  0  0  0  0\n 18 19  1  0  0  0  0\n 19 22  2  0  0  0  0\n  4  1  1  0  0  0  0\n 21 20  2  0  0  0  0\n 20  7  1  0  0  0  0\n  9 10  1  0  0  0  0\n  8  2  2  0  0  0  0\n 21 22  1  0  0  0  0\n 10 11  2  0  0  0  0\n 22 23  1  0  0  0  0\n  2  5  1  0  0  0  0\n 23 24  2  0  0  0  0\n 11 12  1  0  0  0  0\n 24 25  1  0  0  0  0\n  1  9  2  0  0  0  0\n 25 26  2  0  0  0  0\n 26 21  1  0  0  0  0\n 12 13  2  0  0  0  0\n 20 27  1  0  0  0  0\n 13  8  1  0  0  0  0\n 27 28  1  0  0  0  0\n  5  6  2  0  0  0  0\n 27 29  2  0  0  0  0\n  3 14  1  0  0  0  0\n 27 30  2  0  0  0  0\nM  CHG  3  16  -1  28  -1  31   2\nM  END",
        "smiles": "c1ccc2c(c1)ccc(c2S(=O)(=O)[O-])/N=N/c3c4ccccc4cc(c3O)C(=O)[O-].[Ca+2]",
        "formula": "C21H12N2O6S.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 1,
        "molecular_weight": "460.4747",
        "optical_activity": "NONE",
        "references": [
          "2e2d0cc8-b333-44e3-b5a9-3fd93e0fd243",
          "25d2d0aa-a2eb-45ee-9551-313dbba38209"
        ],
        "stereo_centers": 0
      },
      "unii": "BAN556989E"
    }
  ]
}