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        "molfile": "\n  Marvin  01132110552D          \n\n 34 33  0  0  1  0            999 V2000\n   14.7678   -2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7678   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0693   -3.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4911   -3.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0693   -1.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2062   -2.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4911   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2062   -2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3417   -2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3417   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0461   -6.9992    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0693   -4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6308   -3.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7803   -4.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   14.7803   -5.3694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   12.6308   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9156   -2.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.9156   -2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.5037   -5.7727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   16.2230   -6.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.8694   -6.9992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   15.5037   -6.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4911   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0461   -6.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9214   -3.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0461   -7.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   15.4953   -4.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0693   -5.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2230   -5.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2006   -3.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2006   -1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3350   -3.2948    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n   20.2184   -3.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   20.2184   -3.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0  0  0  0\n  3  1  1  0  0  0  0\n  4  1  2  0  0  0  0\n  5  2  2  0  0  0  0\n  6  8  1  0  0  0  0\n  7  2  1  0  0  0  0\n  8  4  1  0  0  0  0\n  9  3  1  0  0  0  0\n 10  9  2  0  0  0  0\n 11 20  1  0  0  0  0\n 12  3  1  0  0  0  0\n 13  9  1  0  0  0  0\n 14 12  1  0  0  0  0\n 15 14  1  0  0  0  0\n 16 10  1  0  0  0  0\n 17 13  2  0  0  0  0\n 18 17  1  0  0  0  0\n 19 15  1  0  0  0  0\n 20 22  1  0  0  0  0\n 21 11  1  0  0  0  0\n 22 19  1  0  0  0  0\n 23  7  2  0  0  0  0\n 24 11  2  0  0  0  0\n 25  8  2  0  0  0  0\n 26 11  1  0  0  0  0\n 14 27  1  6  0  0  0\n 15 28  1  1  0  0  0\n 19 29  1  6  0  0  0\n 30 17  1  0  0  0  0\n 31 18  1  0  0  0  0\n  7  6  1  0  0  0  0\n 10  5  1  0  0  0  0\n 18 16  2  0  0  0  0\nM  CHG  2  21  -1  32   1\nM  STY  1   1 MUL\nM  SAL   1  2  33  34\nM  SPA   1  1  33\nM  SDI   1  4   19.7984   -3.7147   19.7984   -2.8747\nM  SDI   1  4   20.6384   -2.8747   20.6384   -3.7147\nM  SMT   1 2\nM  END",
        "smiles": "Cc1cc2c(cc1C)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O)c3-c(c(=O)[nH]c(=O)n3)n2.[Na+].O.O",
        "formula": "C17H20N4O9P.Na.2H2O",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ABSOLUTE",
        "defined_stereo": 3,
        "ez_centers": 0,
        "molecular_weight": "514.3569",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "e985ef85-dd9d-4d1a-84bb-5a3c28276fba",
          "ebe6d895-4eab-4f21-9bc2-1c01b4337fcb"
        ],
        "stereo_centers": 3
      },
      "unii": "20RD1DZH99"
    }
  ]
}