[
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    "molid": "mol37595",
    "smiles": "CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O",
        "std_free_energy": -6.006083965301514,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N(O)CCC[C@@H]1[N-]C(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O",
        "std_free_energy": 1.2747989892959595,
        "relative_population": 0.10206710638562388
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N([O-])CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC1=O",
        "std_free_energy": -0.7437666654586792,
        "relative_population": 0.7683121973061816
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)N(O)CCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)CNC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)C[N-]C1=O",
        "std_free_energy": 1.03581702709198,
        "relative_population": 0.12962069630819437
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]