[
  {
    "molid": "mol15507",
    "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(O)cc2)n1",
        "std_free_energy": -7.1959075927734375,
        "relative_population": 0.9999994080486703
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(O)cc2)n1",
        "std_free_energy": -4.053343772888184,
        "relative_population": 0.7050356607434352
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc([O-])cc2)n1",
        "std_free_energy": -3.1819498538970947,
        "relative_population": 0.2949643392565649
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([O-])cc2)n1",
        "std_free_energy": 0.6964688301086426,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]