[
  {
    "molid": "mol21316",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccnc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cccnc23)cc1",
        "std_free_energy": -6.020233154296875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccc[nH+]c23)cc1",
        "std_free_energy": -6.239541530609131,
        "relative_population": 0.2824348501176111
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cccnc23)cc1",
        "std_free_energy": -6.128256797790527,
        "relative_population": 0.25268993205751616
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cccnc23)cc1",
        "std_free_energy": -6.669572353363037,
        "relative_population": 0.4341884809339791
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]