[
  {
    "molid": "mol2826",
    "smiles": "CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)cc1c32",
        "std_free_energy": -6.972258567810059,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)Cn2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(C[NH+]4CCOCC4)cc1c32",
        "std_free_energy": -6.511870384216309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]