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        "molfile": "\n  Marvin  01132105202D          \n\n 45 48  0  0  0  0            999 V2000\n    8.7040   -1.4964    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n    4.1895   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8396   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4278   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5997   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4227   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6049   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1941   -2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5961   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4138   -3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8292   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3599   -1.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7383   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5632   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9842   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5877    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7629    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3335   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7974   -0.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8405   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6684   -0.0398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.4235    0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1867   -0.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1895   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8396   -1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4278   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5997   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4227   -2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6049   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1941   -2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5961   -3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.4138   -3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8292   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.3599   -1.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7383   -1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5632   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.9842   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5877    0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7629    0.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3335   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.7974   -0.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8405   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.6684   -0.0398    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.4235    0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.1867   -0.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  2  0  0  0  0\n 17 18  1  0  0  0  0\n  2  5  1  0  0  0  0\n  5 23  1  0  0  0  0\n  6 11  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 15 19  1  0  0  0  0\n 12 19  2  0  0  0  0\n 10 11  2  0  0  0  0\n  4 20  1  0  0  0  0\n  6  3  2  0  0  0  0\n 20 21  1  0  0  0  0\n 20 22  2  0  0  0  0\n  3  4  1  0  0  0  0\n  2 12  1  0  0  0  0\n 13 14  1  0  0  0  0\n  4  5  2  0  0  0  0\n  6  7  1  0  0  0  0\n  2  7  2  0  0  0  0\n 13 18  2  0  0  0  0\n 14 15  2  0  0  0  0\n 24 27  1  0  0  0  0\n 24 34  1  0  0  0  0\n 24 29  2  0  0  0  0\n 28 25  2  0  0  0  0\n 25 26  1  0  0  0  0\n 26 42  1  0  0  0  0\n 26 27  2  0  0  0  0\n 27 45  1  0  0  0  0\n 28 33  1  0  0  0  0\n 28 29  1  0  0  0  0\n 29 30  1  0  0  0  0\n 30 31  2  0  0  0  0\n 31 32  1  0  0  0  0\n 32 33  2  0  0  0  0\n 34 41  2  0  0  0  0\n 35 36  1  0  0  0  0\n 35 40  2  0  0  0  0\n 36 37  2  0  0  0  0\n 37 38  1  0  0  0  0\n 37 41  1  0  0  0  0\n 38 39  2  0  0  0  0\n 39 40  1  0  0  0  0\n 42 43  1  0  0  0  0\n 42 44  2  0  0  0  0\nM  CHG  3   1   2  21  -1  43  -1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SAL   1 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31\nM  SAL   1 14  32  33  34  35  36  37  38  39  40  41  42  43  44  45\nM  SPA   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SPA   1  7  17  18  19  20  21  22  23\nM  SDI   1  4   -0.0865   -4.0229   -0.0865    1.0948\nM  SDI   1  4    7.0884    1.0948    7.0884   -4.0229\nM  SMT   1 2\nM  END",
        "smiles": "c1ccc(cc1)/N=N/c2c3ccccc3cc(c2O)C(=O)[O-].c1ccc(cc1)/N=N/c2c3ccccc3cc(c2O)C(=O)[O-].[Ca+2]",
        "formula": "2C17H11N2O3.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 2,
        "molecular_weight": "622.641",
        "optical_activity": "NONE",
        "references": [
          "a870bafc-714a-47d1-90be-9d624d3397a5",
          "9c3cf849-bb55-45d2-bb7f-8cf78962a250"
        ],
        "stereo_centers": 0
      },
      "unii": "O63T5PV73P"
    }
  ]
}