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          "molfile": "\n  Marvin  01132101572D          \n\n 33 35  0  0  1  0            999 V2000\n   11.0137   -5.7373    0.0000 C   0  0  2  0  0  0  0  0  0  2  0  0\n   11.0137   -6.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3443   -6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3443   -7.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0661   -8.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.6439   -8.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2957   -5.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5891   -5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5891   -6.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8688   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1592   -5.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4258   -5.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4258   -4.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7071   -4.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0020   -4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2834   -4.1947    0.0000 C   0  0  1  0  0  0  0  0  0  2  0  0\n    5.2834   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5471   -2.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8489   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1127   -2.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4145   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6926   -3.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4145   -4.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1545   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1545   -5.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8489   -4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5814   -4.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5814   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1364   -4.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8688   -4.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7187   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7187   -4.4975    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   12.4389   -5.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  1  7  1  6  0  0  0\n  1 31  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  4  6  2  0  0  0  0\n  8  7  1  0  0  0  0\n  8  9  2  0  0  0  0\n 10  8  1  0  0  0  0\n 11 10  1  0  0  0  0\n 30 10  2  0  0  0  0\n 12 11  2  0  0  0  0\n 13 12  1  0  0  0  0\n 14 13  1  0  0  0  0\n 13 29  2  0  0  0  0\n 15 14  1  0  0  0  0\n 16 15  1  6  0  0  0\n 16 17  1  0  0  0  0\n 16 27  1  0  0  0  0\n 18 17  1  0  0  0  0\n 19 18  1  0  0  0  0\n 19 20  1  0  0  0  0\n 19 26  2  0  0  0  0\n 20 21  2  0  0  0  0\n 21 22  1  0  0  0  0\n 21 23  1  0  0  0  0\n 24 23  1  0  0  0  0\n 24 25  2  0  0  0  0\n 26 24  1  0  0  0  0\n 26 27  1  0  0  0  0\n 27 28  1  0  0  0  0\n 29 30  1  0  0  0  0\n 31 32  1  0  0  0  0\n 31 33  2  0  0  0  0\nM  CHG  2   5  -1  32  -1\nM  END",
          "smiles": "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CNc3c1c(=O)[nH]c(N)n3",
          "formula": "C20H23N7O6",
          "atropisomerism": "No",
          "charge": -2,
          "count": 1,
          "stereochemistry": "ABSOLUTE",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "6b0e5b98-1ddb-4326-ac59-2bee1b6163a3"
          },
          "defined_stereo": 2,
          "ez_centers": 0,
          "molecular_weight": "457.4407",
          "optical_activity": "UNSPECIFIED",
          "stereo_centers": 2
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "761cac42-ddd5-4808-9251-aa10a56cfeb5",
      "version": "36",
      "structure": {
        "id": "3f239456-d2c8-4ce9-8b27-43a09e94ad99",
        "molfile": "\n  Marvin  01132103212D          \n\n 34 35  0  0  1  0            999 V2000\n    3.8489   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8489   -4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5814   -4.6131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2834   -4.1947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n    6.0020   -4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.7071   -4.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4258   -4.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4258   -5.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1592   -5.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8688   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.5891   -5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.2957   -5.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0137   -5.7373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   11.0137   -6.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3443   -6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3443   -7.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.0661   -8.1999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.6439   -8.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7187   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7187   -4.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4389   -5.7159    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    9.5891   -6.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.8688   -4.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.1364   -4.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2834   -3.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5471   -2.9695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    4.5814   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1545   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4145   -4.2396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.4145   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1127   -2.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.6926   -3.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.1545   -5.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4225   -7.2485    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  6  0  0  0\n  5  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  2  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  2  0  0  0  0\n 10 11  1  0  0  0  0\n 11 12  1  0  0  0  0\n 13 12  1  6  0  0  0\n 13 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  1  0  0  0  0\n 16 18  2  0  0  0  0\n 13 19  1  0  0  0  0\n 19 20  2  0  0  0  0\n 19 21  1  0  0  0  0\n 11 22  2  0  0  0  0\n 23 10  1  0  0  0  0\n 24 23  2  0  0  0  0\n  7 24  1  0  0  0  0\n 25  4  1  0  0  0  0\n 26 25  1  0  0  0  0\n  1 26  1  0  0  0  0\n  3 27  1  0  0  0  0\n  2 28  1  0  0  0  0\n 28 29  1  0  0  0  0\n 30 29  2  0  0  0  0\n 31 30  1  0  0  0  0\n  1 31  1  0  0  0  0\n 30 32  1  0  0  0  0\n 28 33  2  0  0  0  0\nM  CHG  3  17  -1  21  -1  34   2\nM  END",
        "smiles": "CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CNc3c1c(=O)nc(N)[nH]3.[Ca+2]",
        "formula": "C20H23N7O6.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ABSOLUTE",
        "defined_stereo": 2,
        "ez_centers": 0,
        "molecular_weight": "497.5187",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "a2decc69-04a0-44ce-b629-0fa3e5cd04a0",
          "229e24ca-862f-42a6-967b-7485b1c34d92"
        ],
        "stereo_centers": 2
      },
      "unii": "A9R10K3F2F"
    }
  ]
}