[
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    "molid": "mol37275",
    "smiles": "C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -6.444987773895264,
        "relative_population": 0.27297231529337984
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -7.424015045166016,
        "relative_population": 0.7266156455700233
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -13.32951831817627,
        "relative_population": 0.9945405815477645
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]