[
  {
    "molid": "mol29785",
    "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)cc3c(O)c2c1",
        "std_free_energy": -6.42617130279541,
        "relative_population": 0.9999998714726008
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2[nH+]c3sc(S(C)(=O)=O)cc3c(O)c2c1",
        "std_free_energy": 7.02955961227417,
        "relative_population": 0.7800882140587813
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2nc3sc(S(C)(=O)=[OH+])cc3c(O)c2c1",
        "std_free_energy": 8.295740127563477,
        "relative_population": 0.21991178594121885
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2nc3sc(S(C)(=O)=O)cc3c([O-])c2c1",
        "std_free_energy": -1.846826195716858,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]