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          "molfile": "\n  Marvin  01132105072D          \n\n 15 14  0  0  1  0            999 V2000\n    1.0730   -2.1545    0.0000 C   0  0  1  0  0  0  0  0  0  1  0  0\n    1.0689   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7870   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7829   -0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5010   -2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2149   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9289   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6429   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3569   -2.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6388   -0.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3590   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7683   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0584   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3549   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0689   -1.7494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n  1  2  1  6  0  0  0\n  1  3  1  0  0  0  0\n  1 11  1  0  0  0  0\n  3  4  2  0  0  0  0\n  3  5  1  0  0  0  0\n  5  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  1  0  0  0  0\n  8  9  1  0  0  0  0\n  8 10  2  0  0  0  0\n 11 12  1  0  0  0  0\n 11 13  1  0  0  0  0\n 14 11  1  0  0  0  0\n 15 14  1  0  0  0  0\nM  CHG  1  15  -1\nM  END",
          "smiles": "CC(C)(C[O-])[C@H](C(=O)NCCC(=O)O)O",
          "formula": "C9H16NO5",
          "atropisomerism": "No",
          "charge": -1,
          "count": 2,
          "stereochemistry": "ABSOLUTE",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 2,
            "units": "MOL RATIO",
            "uuid": "41da8d5f-2017-489c-a4e0-1a7e6a099864"
          },
          "defined_stereo": 1,
          "ez_centers": 0,
          "molecular_weight": "218.2274",
          "optical_activity": "UNSPECIFIED",
          "stereo_centers": 1
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "74d82409-95df-4a5e-bf27-6e361d297d01",
      "version": "33",
      "structure": {
        "id": "f72f750a-588b-478a-9c42-65f0d9b1150e",
        "molfile": "\n  Marvin  01132112492D          \n\n 31 28  0  0  1  0            999 V2000\n    7.0062   -1.9081    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0\n   -1.0689   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3549   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3590   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0730   -2.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    1.7870   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5010   -2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2149   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9289   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6429   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3569   -2.1419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.6388   -0.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7829   -0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0689   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7683   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0584   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -1.0689   -1.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.3549   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.3590   -1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0730   -2.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    1.7870   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.5010   -2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2149   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.9289   -2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6429   -1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.3569   -2.1419    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    4.6388   -0.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.7829   -0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.0689   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7683   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0584   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  3  4  1  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n  4  5  1  0  0  0  0\n 10 11  1  0  0  0  0\n 10 12  2  0  0  0  0\n  5  6  1  0  0  0  0\n  6 13  2  0  0  0  0\n  2  3  1  0  0  0  0\n  5 14  1  6  0  0  0\n  6  7  1  0  0  0  0\n  4 15  1  0  0  0  0\n  4 16  1  0  0  0  0\n  7  8  1  0  0  0  0\n 17 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 19 30  1  0  0  0  0\n 19 31  1  0  0  0  0\n 20 21  1  0  0  0  0\n 20 29  1  6  0  0  0\n 21 28  2  0  0  0  0\n 21 22  1  0  0  0  0\n 22 23  1  0  0  0  0\n 23 24  1  0  0  0  0\n 24 25  1  0  0  0  0\n 25 26  1  0  0  0  0\n 25 27  2  0  0  0  0\nM  CHG  3   1   2  11  -1  26  -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  SPA   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SDI   1  4   -1.4889   -3.4012   -1.4889   -0.4861\nM  SDI   1  4    5.7769   -0.4861    5.7769   -3.4012\nM  SMT   1 2\nM  END",
        "smiles": "CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]",
        "formula": "2C9H16NO5.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ABSOLUTE",
        "defined_stereo": 2,
        "ez_centers": 0,
        "molecular_weight": "476.5328",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "f98b7f64-239b-48bd-b79b-cac094ec1d1d",
          "10887c5e-343d-4762-b7dd-9fa01d0e5785",
          "a03cc4d2-0333-4995-b215-150daeb763dd"
        ],
        "stereo_centers": 2
      },
      "unii": "568ET80C3D"
    }
  ]
}