[
  {
    "molid": "mol21840",
    "smiles": "CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl",
        "std_free_energy": -5.935869216918945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CON=C(Cc1ccc[nH+]c1)c1ccc(Cl)cc1Cl",
        "std_free_energy": -1.9518318176269531,
        "relative_population": 0.7437706920232562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[NH+]=C(Cc1cccnc1)c1ccc(Cl)cc1Cl",
        "std_free_energy": -0.886171817779541,
        "relative_population": 0.25622930797674376
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]