[
  {
    "molid": "mol2285",
    "smiles": "CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1",
        "std_free_energy": -5.363375663757324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]([NH3+])C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1",
        "std_free_energy": -7.3517584800720215,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]