[
  {
    "molid": "mol16378",
    "smiles": "Nc1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(S(=O)(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12",
        "std_free_energy": 3.6548049449920654,
        "relative_population": 0.6618810987624614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c(S(=O)(=O)c2ccccc2)sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c12",
        "std_free_energy": 4.326493263244629,
        "relative_population": 0.3381189012375386
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1c(S(=O)(=O)c2ccccc2)sc2[nH+]c(-c3ccccc3)cc(-c3ccccc3)c12",
        "std_free_energy": 17.633991241455078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]