[
  {
    "molid": "mol1345",
    "smiles": "CNc1nccc(Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nccc(Cl)n1",
        "std_free_energy": -8.086240768432617,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nccc(Cl)[nH+]1",
        "std_free_energy": 1.4123486280441284,
        "relative_population": 0.2380609866632887
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nccc(Cl)n1",
        "std_free_energy": 0.785845160484314,
        "relative_population": 0.4454256558086807
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(Cl)cc[nH+]1",
        "std_free_energy": 1.1275100708007812,
        "relative_population": 0.31651335752803045
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]