[
  {
    "molid": "mol12967",
    "smiles": "NCc1cc(N)cc(Cl)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1cc(N)cc(Cl)c1",
        "std_free_energy": -2.0432488918304443,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Cl)cc(C[NH3+])c1",
        "std_free_energy": -9.150429725646973,
        "relative_population": 0.9679650087592075
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]Cc1cc([NH3+])cc(Cl)c1",
        "std_free_energy": -2.2845146656036377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]