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0  0  0  0  0  0  0\n   11.9567   -6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9567   -5.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6712   -5.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3856   -5.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3856   -6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6712   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6712   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3856   -8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1001   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1001   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2422   -5.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0988   -5.8641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9238   -5.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2737   -5.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0988   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9554   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9554   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6698   -8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3843   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3843   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6698   -6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0988   -6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8132   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8132   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0987   -8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5277   -6.6891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2422   -7.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9567   -6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9567   -5.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6712   -5.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3856   -5.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3856   -6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6712   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6712   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3856   -8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1001   -7.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1001   -7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2422   -5.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0988   -5.8641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    9.9238   -5.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.2737   -5.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0988   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  2  7  2  0  0  0  0\n  6  7  1  0  0  0  0\n  6  8  1  0  0  0  0\n  9  8  2  0  0  0  0\n 10  9  1  0  0  0  0\n  5 11  1  0  0  0  0\n 11 10  2  0  0  0  0\n  9 12  1  0  0  0  0\n 12 13  2  0  0  0  0\n 13 14  1  0  0  0  0\n 15 14  2  0  0  0  0\n 16 15  1  0  0  0  0\n 17 16  2  0  0  0  0\n 18 17  1  0  0  0  0\n 14 19  1  0  0  0  0\n 19 18  2  0  0  0  0\n 19 20  1  0  0  0  0\n 20 21  2  0  0  0  0\n 21 22  1  0  0  0  0\n 18 23  1  0  0  0  0\n 22 23  2  0  0  0  0\n 15 24  1  0  0  0  0\n  8 25  1  0  0  0  0\n 25 26  2  0  0  0  0\n 25 27  2  0  0  0  0\n 25 28  1  0  0  0  0\n 29 30  1  0  0  0  0\n 29 34  2  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 32 38  1  0  0  0  0\n 33 34  1  0  0  0  0\n 33 35  1  0  0  0  0\n 36 35  2  0  0  0  0\n 35 52  1  0  0  0  0\n 37 36  1  0  0  0  0\n 36 39  1  0  0  0  0\n 38 37  2  0  0  0  0\n 39 40  2  0  0  0  0\n 40 41  1  0  0  0  0\n 42 41  2  0  0  0  0\n 41 46  1  0  0  0  0\n 43 42  1  0  0  0  0\n 42 51  1  0  0  0  0\n 44 43  2  0  0  0  0\n 45 44  1  0  0  0  0\n 46 45  2  0  0  0  0\n 45 50  1  0  0  0  0\n 46 47  1  0  0  0  0\n 47 48  2  0  0  0  0\n 48 49  1  0  0  0  0\n 49 50  2  0  0  0  0\n 52 53  2  0  0  0  0\n 52 54  2  0  0  0  0\n 52 55  1  0  0  0  0\nM  CHG  1   1   2\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 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46\nM  SAL   1  9  47  48  49  50  51  52  53  54  55\nM  SPA   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SPA   1 12  17  18  19  20  21  22  23  24  25  26  27  28\nM  SDI   1  4    6.5354   -8.7591    6.5354   -4.6191\nM  SDI   1  4   14.5201   -4.6191   14.5201   -8.7591\nM  SMT   1 2\nM  END",
        "smiles": "c1ccc2c(c1)ccc(c2/N=N/c3ccc4ccccc4c3S(=O)(=O)O)O.c1ccc2c(c1)ccc(c2/N=N/c3ccc4ccccc4c3S(=O)(=O)O)O.[Ca+2]",
        "formula": "2C20H14N2O4S.Ca",
        "atropisomerism": "No",
        "charge": 2,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 2,
        "molecular_weight": "796.884",
        "optical_activity": "NONE",
        "references": [
          "004dd51d-8f7e-4870-a4e5-26addb1c0824",
          "8fe5d0a3-b264-4d34-ac0f-418c6502c40a"
        ],
        "stereo_centers": 0
      },
      "unii": "V7JY576DQ4"
    }
  ]
}