[
  {
    "molid": "mol18621",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cnccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cnccc23)cc1",
        "std_free_energy": -5.873171806335449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c[nH+]ccc23)cc1",
        "std_free_energy": -6.926347255706787,
        "relative_population": 0.3020258992045845
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cnccc23)cc1",
        "std_free_energy": -6.872008800506592,
        "relative_population": 0.2860522016605566
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cnccc23)cc1",
        "std_free_energy": -7.181555271148682,
        "relative_population": 0.38983391447357024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]