[
  {
    "molid": "mol5448",
    "smiles": "O=C(O)CNc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+]c1ccc(Cl)cc1",
        "std_free_energy": -4.459980487823486,
        "relative_population": 0.6152268179972533
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CNc1ccc(Cl)cc1",
        "std_free_energy": -3.9906435012817383,
        "relative_population": 0.38477318200274657
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)C[NH2+]c1ccc(Cl)cc1",
        "std_free_energy": 4.051705360412598,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNc1ccc(Cl)cc1",
        "std_free_energy": -9.861063003540039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]