[
  {
    "molid": "mol1587",
    "smiles": "Nc1cc(Cl)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Cl)ccn1",
        "std_free_energy": -5.942454814910889,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Cl)cc[nH+]1",
        "std_free_energy": -2.422551393508911,
        "relative_population": 0.6290211123440882
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc(Cl)ccn1",
        "std_free_energy": -1.8945317268371582,
        "relative_population": 0.3709788876559118
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]