[
  {
    "molid": "mol37282",
    "smiles": "C[C@H](NC(=O)c1ccccn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)c1ccccn1)C(=O)O",
        "std_free_energy": -4.821599006652832,
        "relative_population": 0.8077791796276893
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)c1cccc[nH+]1)C(=O)[O-]",
        "std_free_energy": -3.3859550952911377,
        "relative_population": 0.19222082037231072
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)c1ccccn1)C(=O)[O-]",
        "std_free_energy": -11.199039459228516,
        "relative_population": 0.9999882140183814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]