[
  {
    "molid": "mol16364",
    "smiles": "O=C(O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cccn(C[C@@H]2C[NH2+]CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O",
        "std_free_energy": -10.562846183776855,
        "relative_population": 0.9997997062294645
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cccn(C[C@@H]2C[NH2+]CCO[C@H]2c2ccc(Cl)c(F)c2)c1=O",
        "std_free_energy": -3.737428665161133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]