[
  {
    "molid": "mol26148",
    "smiles": "Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2n1",
        "std_free_energy": -5.028481960296631,
        "relative_population": 0.9041134509930868
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2[nH+]1",
        "std_free_energy": -2.783188819885254,
        "relative_population": 0.09574244398888013
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(S(=O)(=O)[NH+](C)C)ccc(O)c2n1",
        "std_free_energy": 1.673651099205017,
        "relative_population": 0.2651746624573133
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc2c(S(=O)(=O)N(C)C)ccc(O)c2[nH+]1",
        "std_free_energy": 0.6544197201728821,
        "relative_population": 0.7348159733857067
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2c(S(=O)(=O)N(C)C)ccc([O-])c2n1",
        "std_free_energy": -3.060365676879883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]