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          "molfile": "\n  Marvin  01132100422D          \n\n 29 30  0  0  0  0            999 V2000\n   13.0043   -3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2899   -4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5754   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2899   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  3  0  0\n   11.5754   -5.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8609   -4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7176   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7176   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -4.1047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    8.7176   -3.6923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   10.1465   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.0031   -6.5797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2887   -6.9922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.5906   -5.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4156   -7.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -6.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7187   -4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4331   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1476   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.8620   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.8620   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1476   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4332   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7187   -6.5797    0.0000 C   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  4  2  1  0  0  0  0\n  5  4  1  0  0  0  0\n  4 20  1  0  0  0  0\n  6  5  2  0  0  0  0\n  7  6  1  0  0  0  0\n  8  7  1  0  0  0  0\n  7 12  2  0  0  0  0\n  9  8  2  0  0  0  0\n 10  9  1  0  0  0  0\n 11 10  2  0  0  0  0\n 10 16  1  0  0  0  0\n 12 11  1  0  0  0  0\n 12 13  1  0  0  0  0\n 13 14  1  0  0  0  0\n 13 15  2  0  0  0  0\n 16 17  1  0  0  0  0\n 16 18  2  0  0  0  0\n 16 19  2  0  0  0  0\n 20 21  2  0  0  0  0\n 20 22  1  0  0  0  0\n 22 23  1  0  0  0  0\n 24 23  1  0  0  0  0\n 23 28  2  0  0  0  0\n 25 24  2  0  0  0  0\n 26 25  1  0  0  0  0\n 27 26  2  0  0  0  0\n 28 27  1  0  0  0  0\n 28 29  1  0  0  0  0\nM  CHG  3  13   1  14  -1  17  -1\nM  END",
          "smiles": "Cc1ccccc1NC(=O)C(C(=O)C)/N=N/c2ccc(cc2[N+](=O)[O-])S(=O)(=O)[O-]",
          "formula": "C17H15N4O7S",
          "atropisomerism": "No",
          "charge": -1,
          "count": 2,
          "stereochemistry": "RACEMIC",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 2,
            "units": "MOL RATIO",
            "uuid": "2eb63579-9423-40f2-8259-4d9c26b10952"
          },
          "defined_stereo": 0,
          "ez_centers": 1,
          "molecular_weight": "419.3904",
          "optical_activity": "( + / - )",
          "stereo_centers": 1
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "e53dd1dd-b38d-43f8-bf3a-54e3cc2ff614",
      "version": "5",
      "structure": {
        "id": "a236bf9c-16ea-40d8-aaad-699e8634c48e",
        "molfile": "\n  Marvin  01132108262D          \n\n 59 60  0  0  0  0            999 V2000\n    8.7176   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7176   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8609   -4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -4.1047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    8.7176   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -3.6923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.0031   -6.5797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5906   -5.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4156   -7.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2887   -6.9922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   11.5754   -5.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2899   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2899   -4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -6.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5754   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7187   -4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4331   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1476   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.8620   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.8620   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1476   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4332   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7187   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8990   -5.2991    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    8.7176   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7176   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8609   -4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.4320   -4.1047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    8.7176   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1465   -3.6923    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    8.0031   -6.5797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.5906   -5.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4156   -7.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2887   -6.9922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   11.5754   -5.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2899   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2899   -4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.0043   -6.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5754   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7187   -4.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4331   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1476   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.8620   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.8620   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1476   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4332   -6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7187   -6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  2  0  0  0  0\n  3  2  1  0  0  0  0\n  4  3  2  0  0  0  0\n  5  4  1  0  0  0  0\n  6  5  2  0  0  0  0\n  1  6  1  0  0  0  0\n  4  7  1  0  0  0  0\n  3  8  1  0  0  0  0\n  8  9  2  0  0  0  0\n  8 10  1  0  0  0  0\n  1 11  1  0  0  0  0\n 11 12  2  0  0  0  0\n 11 13  2  0  0  0  0\n 11 14  1  0  0  0  0\n  7 15  2  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  1  0  0  0  0\n 16 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 17 20  2  0  0  0  0\n 18 21  2  0  0  0  0\n 17 22  1  0  0  0  0\n 22 23  1  0  0  0  0\n 25 24  1  0  0  0  0\n 26 25  2  0  0  0  0\n 27 26  1  0  0  0  0\n 28 27  2  0  0  0  0\n 24 23  2  0  0  0  0\n 23 28  1  0  0  0  0\n 28 29  1  0  0  0  0\n 32 31  2  0  0  0  0\n 31 36  1  0  0  0  0\n 31 41  1  0  0  0  0\n 33 32  1  0  0  0  0\n 34 33  2  0  0  0  0\n 33 38  1  0  0  0  0\n 35 34  1  0  0  0  0\n 34 37  1  0  0  0  0\n 36 35  2  0  0  0  0\n 37 45  2  0  0  0  0\n 38 39  2  0  0  0  0\n 38 40  1  0  0  0  0\n 41 42  2  0  0  0  0\n 41 43  2  0  0  0  0\n 41 44  1  0  0  0  0\n 45 46  1  0  0  0  0\n 46 47  1  0  0  0  0\n 46 48  1  0  0  0  0\n 47 50  2  0  0  0  0\n 47 52  1  0  0  0  0\n 48 49  1  0  0  0  0\n 48 51  2  0  0  0  0\n 52 53  1  0  0  0  0\n 54 53  2  0  0  0  0\n 53 58  1  0  0  0  0\n 55 54  1  0  0  0  0\n 56 55  2  0  0  0  0\n 57 56  1  0  0  0  0\n 58 57  2  0  0  0  0\n 58 59  1  0  0  0  0\nM  CHG  7   8   1  10  -1  14  -1  30   2  38   1  40  -1  44  -1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15\nM  SAL   1 15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  31\nM  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46\nM  SAL   1 13  47  48  49  50  51  52  53  54  55  56  57  58  59\nM  SPA   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15\nM  SPA   1 14  16  17  18  19  20  21  22  23  24  25  26  27  28  29\nM  SDI   1  4    6.8687   -7.7142    6.8687   -3.2723\nM  SDI   1  4   16.2820   -3.2723   16.2820   -7.7142\nM  SMT   1 2\nM  END",
        "smiles": "Cc1ccccc1NC(=O)C(C(=O)C)/N=N/c2ccc(cc2[N+](=O)[O-])S(=O)(=O)[O-].Cc1ccccc1NC(=O)C(C(=O)C)/N=N/c2ccc(cc2[N+](=O)[O-])S(=O)(=O)[O-].[Ca+2]",
        "formula": "2C17H15N4O7S.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "RACEMIC",
        "defined_stereo": 0,
        "ez_centers": 2,
        "molecular_weight": "878.8587",
        "optical_activity": "( + / - )",
        "references": [
          "da016506-0f95-4dec-987f-b744f9b71230",
          "d7f0d63b-2895-48f6-ab95-04d20be21248"
        ],
        "stereo_centers": 2
      },
      "unii": "MB5N4SIA0D"
    }
  ]
}